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Last update: 2025-02-11

Time Series

Title	Date	Abstract	Comment
Time Series Analysis of Rankings: A GARCH-Type Approach	2025-02-07	Show Ranking data are frequently obtained nowadays but there are still scarce methods for treating these data when temporally observed. The present paper contributes to this topic by proposing and developing novel models for handling time series of ranking data. We introduce a class of time-varying ranking models inspired by the Generalized AutoRegressive Conditional Heteroskedasticity (GARCH) models. More specifically, the temporal dynamics are defined by the conditional distribution of the current ranking given the past rankings, which are assumed to follow a Mallows distribution, which implicitly depends on a distance. Then, autoregressive and feedback components are incorporated into the model through the conditional expectation of the associated distances. Theoretical properties of our ranking GARCH models such as stationarity and ergodicity are established. The estimation of parameters is performed via maximum likelihood estimation when data is fully observed. We develop a Monte Carlo Expectation-Maximisation algorithm to deal with cases involving missing data. Monte Carlo simulation studies are presented to study the performance of the proposed estimators under both non-missing and missing data scenarios. A real data application about the weekly ranking of professional tennis players from 2015 to 2019 is presented under our proposed ranking GARCH models.	Paper... Paper submitted for publication
Federated Learning for Anomaly Detection in Energy Consumption Data: Assessing the Vulnerability to Adversarial Attacks	2025-02-07	Show Anomaly detection is crucial in the energy sector to identify irregular patterns indicating equipment failures, energy theft, or other issues. Machine learning techniques for anomaly detection have achieved great success, but are typically centralized, involving sharing local data with a central server which raises privacy and security concerns. Federated Learning (FL) has been gaining popularity as it enables distributed learning without sharing local data. However, FL depends on neural networks, which are vulnerable to adversarial attacks that manipulate data, leading models to make erroneous predictions. While adversarial attacks have been explored in the image domain, they remain largely unexplored in time series problems, especially in the energy domain. Moreover, the effect of adversarial attacks in the FL setting is also mostly unknown. This paper assesses the vulnerability of FL-based anomaly detection in energy data to adversarial attacks. Specifically, two state-of-the-art models, Long Short Term Memory (LSTM) and Transformers, are used to detect anomalies in an FL setting, and two white-box attack methods, Fast Gradient Sign Method (FGSM) and Projected Gradient Descent (PGD), are employed to perturb the data. The results show that FL is more sensitive to PGD attacks than to FGSM attacks, attributed to PGD's iterative nature, resulting in an accuracy drop of over 10% even with naive, weaker attacks. Moreover, FL is more affected by these attacks than centralized learning, highlighting the need for defense mechanisms in FL.	12th ... 12th IEEE Conference on Technologies for Sustainability
Analog and Multi-modal Manufacturing Datasets Acquired on the Future Factories Platform V2	2025-02-07	Show This paper presents two industry-grade datasets captured during an 8-hour continuous operation of the manufacturing assembly line at the Future Factories Lab, University of South Carolina, on 08/13/2024. The datasets adhere to industry standards, covering communication protocols, actuators, control mechanisms, transducers, sensors, and cameras. Data collection utilized both integrated and external sensors throughout the laboratory, including sensors embedded within the actuators and externally installed devices. Additionally, high-performance cameras captured key aspects of the operation. In a prior experiment [1], a 30-hour continuous run was conducted, during which all anomalies were documented. Maintenance procedures were subsequently implemented to reduce potential errors and operational disruptions. The two datasets include: (1) a time-series analog dataset, and (2) a multi-modal time-series dataset containing synchronized system data and images. These datasets aim to support future research in advancing manufacturing processes by providing a platform for testing novel algorithms without the need to recreate physical manufacturing environments. Moreover, the datasets are open-source and designed to facilitate the training of artificial intelligence models, streamlining research by offering comprehensive, ready-to-use resources for various applications and projects.
Conformal Prediction for Electricity Price Forecasting in the Day-Ahead and Real-Time Balancing Market	2025-02-07	Show The integration of renewable energy into electricity markets poses significant challenges to price stability and increases the complexity of market operations. Accurate and reliable electricity price forecasting is crucial for effective market participation, where price dynamics can be significantly more challenging to predict. Probabilistic forecasting, through prediction intervals, efficiently quantifies the inherent uncertainties in electricity prices, supporting better decision-making for market participants. This study explores the enhancement of probabilistic price prediction using Conformal Prediction (CP) techniques, specifically Ensemble Batch Prediction Intervals and Sequential Predictive Conformal Inference. These methods provide precise and reliable prediction intervals, outperforming traditional models in validity metrics. We propose an ensemble approach that combines the efficiency of quantile regression models with the robust coverage properties of time series adapted CP techniques. This ensemble delivers both narrow prediction intervals and high coverage, leading to more reliable and accurate forecasts. We further evaluate the practical implications of CP techniques through a simulated trading algorithm applied to a battery storage system. The ensemble approach demonstrates improved financial returns in energy trading in both the Day-Ahead and Balancing Markets, highlighting its practical benefits for market participants.
Proactive Model Adaptation Against Concept Drift for Online Time Series Forecasting	2025-02-07	Show Time series forecasting always faces the challenge of concept drift, where data distributions evolve over time, leading to a decline in forecast model performance. Existing solutions are based on online learning, which continually organize recent time series observations as new training samples and update model parameters according to the forecasting feedback on recent data. However, they overlook a critical issue: obtaining ground-truth future values of each sample should be delayed until after the forecast horizon. This delay creates a temporal gap between the training samples and the test sample. Our empirical analysis reveals that the gap can introduce concept drift, causing forecast models to adapt to outdated concepts. In this paper, we present Proceed, a novel proactive model adaptation framework for online time series forecasting. Proceed first estimates the concept drift between the recently used training samples and the current test sample. It then employs an adaptation generator to efficiently translate the estimated drift into parameter adjustments, proactively adapting the model to the test sample. To enhance the generalization capability of the framework, Proceed is trained on synthetic diverse concept drifts. Extensive experiments on five real-world datasets across various forecast models demonstrate that Proceed brings more performance improvements than the state-of-the-art online learning methods, significantly facilitating forecast models' resilience against concept drifts. Code is available at https://github.com/SJTU-DMTai/OnlineTSF.	Accepted by KDD 2025
Forecasting density-valued functional panel data	2025-02-07	Show We introduce a statistical method for modeling and forecasting functional panel data represented by multiple densities. Density functions are nonnegative and have a constrained integral and thus do not constitute a linear vector space. We implement a center log-ratio transformation to transform densities into unconstrained functions. These functions exhibit cross-sectional correlation and temporal dependence. Via a functional analysis of variance decomposition, we decompose the unconstrained functional panel data into a deterministic trend component and a time-varying residual component. To produce forecasts for the time-varying component, a functional time series forecasting method, based on the estimation of the long-run covariance, is implemented. By combining the forecasts of the time-varying residual component with the deterministic trend component, we obtain $h$-step-ahead forecast curves for multiple populations. Illustrated by age- and sex-specific life-table death counts in the United States, we apply our proposed method to generate forecasts of the life-table death counts for 51 states.
WAVE: Weighted Autoregressive Varing Gate for Time Series Forecasting	2025-02-07	Show We propose a Weighted Autoregressive Varing gatE (WAVE) attention mechanism equipped with both Autoregressive (AR) and Moving-average (MA) components. It can adapt to various attention mechanisms, enhancing and decoupling their ability to capture long-range and local temporal patterns in time series data. In this paper, we first demonstrate that, for the time series forecasting (TSF) task, the previously overlooked decoder-only autoregressive Transformer model can achieve results comparable to the best baselines when appropriate tokenization and training methods are applied. Moreover, inspired by the ARMA model from statistics and recent advances in linear attention, we introduce the full ARMA structure into existing autoregressive attention mechanisms. By using an indirect MA weight generation method, we incorporate the MA term while maintaining the time complexity and parameter size of the underlying efficient attention models. We further explore how indirect parameter generation can produce implicit MA weights that align with the modeling requirements for local temporal impacts. Experimental results show that WAVE attention that incorporates the ARMA structure consistently improves the performance of various AR attentions on TSF tasks, achieving state-of-the-art results.
The $α$-Alternator: Dynamic Adaptation To Varying Noise Levels In Sequences Using The Vendi Score For Improved Robustness and Performance	2025-02-07	Show Current state-of-the-art dynamical models, such as Mamba, assume the same level of noisiness for all elements of a given sequence, which limits their performance on noisy temporal data. In this paper, we introduce the $\alpha$-Alternator, a novel generative model for time-dependent data that dynamically adapts to the complexity introduced by varying noise levels in sequences. The $\alpha$-Alternator leverages the Vendi Score (VS), a flexible similarity-based diversity metric, to adjust, at each time step $t$, the influence of the sequence element at time $t$ and the latent representation of the dynamics up to that time step on the predicted future dynamics. This influence is captured by a parameter that is learned and shared across all sequences in a given dataset. The sign of this parameter determines the direction of influence. A negative value indicates a noisy dataset, where a sequence element that increases the VS is considered noisy, and the model relies more on the latent history when processing that element. Conversely, when the parameter is positive, a sequence element that increases the VS is considered informative, and the $\alpha$-Alternator relies more on this new input than on the latent history when updating its predicted latent dynamics. The $\alpha$-Alternator is trained using a combination of observation masking and Alternator loss minimization. Masking simulates varying noise levels in sequences, enabling the model to be more robust to these fluctuations and improving its performance in trajectory prediction, imputation, and forecasting. Our experimental results demonstrate that the $\alpha$-Alternator outperforms both Alternators and state-of-the-art state-space models across neural decoding and time-series forecasting benchmarks.	The c... The codebase will be made available upon publication. This paper is dedicated to Patrice Lumumba
CAMEF: Causal-Augmented Multi-Modality Event-Driven Financial Forecasting by Integrating Time Series Patterns and Salient Macroeconomic Announcements	2025-02-07	Show Accurately forecasting the impact of macroeconomic events is critical for investors and policymakers. Salient events like monetary policy decisions and employment reports often trigger market movements by shaping expectations of economic growth and risk, thereby establishing causal relationships between events and market behavior. Existing forecasting methods typically focus either on textual analysis or time-series modeling, but fail to capture the multi-modal nature of financial markets and the causal relationship between events and price movements. To address these gaps, we propose CAMEF (Causal-Augmented Multi-Modality Event-Driven Financial Forecasting), a multi-modality framework that effectively integrates textual and time-series data with a causal learning mechanism and an LLM-based counterfactual event augmentation technique for causal-enhanced financial forecasting. Our contributions include: (1) a multi-modal framework that captures causal relationships between policy texts and historical price data; (2) a new financial dataset with six types of macroeconomic releases from 2008 to April 2024, and high-frequency real trading data for five key U.S. financial assets; and (3) an LLM-based counterfactual event augmentation strategy. We compare CAMEF to state-of-the-art transformer-based time-series and multi-modal baselines, and perform ablation studies to validate the effectiveness of the causal learning mechanism and event types.
Partial Information Rate Decomposition	2025-02-06	Show Partial Information Decomposition (PID) is a principled and flexible method to unveil complex high-order interactions in multi-unit network systems. Though being defined exclusively for random variables, PID is ubiquitously applied to multivariate time series taken as realizations of random processes with temporal statistical structure. Here, to overcome the incorrect depiction of high-order effects by PID schemes applied to dynamic networks, we introduce the framework of Partial Information Rate Decomposition (PIRD). PIRD is formalized applying lattice theory to decompose the information shared dynamically between a target random process and a set of source processes, implemented for Gaussian processes through a spectral expansion of information rates, and demonstrated in practice analyzing time series from large-scale climate oscillations.
MedGNN: Towards Multi-resolution Spatiotemporal Graph Learning for Medical Time Series Classification	2025-02-06	Show Medical time series has been playing a vital role in real-world healthcare systems as valuable information in monitoring health conditions of patients. Accurate classification for medical time series, e.g., Electrocardiography (ECG) signals, can help for early detection and diagnosis. Traditional methods towards medical time series classification rely on handcrafted feature extraction and statistical methods; with the recent advancement of artificial intelligence, the machine learning and deep learning methods have become more popular. However, existing methods often fail to fully model the complex spatial dynamics under different scales, which ignore the dynamic multi-resolution spatial and temporal joint inter-dependencies. Moreover, they are less likely to consider the special baseline wander problem as well as the multi-view characteristics of medical time series, which largely hinders their prediction performance. To address these limitations, we propose a Multi-resolution Spatiotemporal Graph Learning framework, MedGNN, for medical time series classification. Specifically, we first propose to construct multi-resolution adaptive graph structures to learn dynamic multi-scale embeddings. Then, to address the baseline wander problem, we propose Difference Attention Networks to operate self-attention mechanisms on the finite difference for temporal modeling. Moreover, to learn the multi-view characteristics, we utilize the Frequency Convolution Networks to capture complementary information of medical time series from the frequency domain. In addition, we introduce the Multi-resolution Graph Transformer architecture to model the dynamic dependencies and fuse the information from different resolutions. Finally, we have conducted extensive experiments on multiple medical real-world datasets that demonstrate the superior performance of our method. Our Code is available.	Accepted by WWW 2025
IN-Flow: Instance Normalization Flow for Non-stationary Time Series Forecasting	2025-02-06	Show Due to the non-stationarity of time series, the distribution shift problem largely hinders the performance of time series forecasting. Existing solutions either rely on using certain statistics to specify the shift, or developing specific mechanisms for certain network architectures. However, the former would fail for the unknown shift beyond simple statistics, while the latter has limited compatibility on different forecasting models. To overcome these problems, we first propose a decoupled formulation for time series forecasting, with no reliance on fixed statistics and no restriction on forecasting architectures. This formulation regards the removing-shift procedure as a special transformation between a raw distribution and a desired target distribution and separates it from the forecasting. Such a formulation is further formalized into a bi-level optimization problem, to enable the joint learning of the transformation (outer loop) and forecasting (inner loop). Moreover, the special requirements of expressiveness and bi-direction for the transformation motivate us to propose instance normalization flow (IN-Flow), a novel invertible network for time series transformation. Different from the classic "normalizing flow" models, IN-Flow does not aim for normalizing input to the prior distribution (e.g., Gaussian distribution) for generation, but creatively transforms time series distribution by stacking normalization layers and flow-based invertible networks, which is thus named "normalization" flow. Finally, we have conducted extensive experiments on both synthetic data and real-world data, which demonstrate the superiority of our method.	Accepted by KDD 2025
On the reconstruction limits of complex networks	2025-02-06	Show Network reconstruction consists in retrieving the hidden interaction structure of a system from observations. Many reconstruction algorithms have been proposed, although less research has been devoted to describe their theoretical limitations. In this work, we adopt an information-theoretic perspective and define the reconstructability: The fraction of structural information recoverable from data. The reconstructability depends on the true data generating (TDG) model which is shown to set the reconstruction limit: any algorithm can perform, on average, at best like the TDG model. We show that the reconstructability is related to various performance measures, such as the probability of error and the Jaccard similarity. In an empirical context where the TDG model is unknown, we introduce the reconstruction index as an approximation of the reconstructability. We find that performing model selection is crucial for the validity of the reconstruction index as a proxy of the reconstructability of empirical time series and networks.
Context is Key: A Benchmark for Forecasting with Essential Textual Information	2025-02-06	Show Forecasting is a critical task in decision-making across numerous domains. While historical numerical data provide a start, they fail to convey the complete context for reliable and accurate predictions. Human forecasters frequently rely on additional information, such as background knowledge and constraints, which can efficiently be communicated through natural language. However, in spite of recent progress with LLM-based forecasters, their ability to effectively integrate this textual information remains an open question. To address this, we introduce "Context is Key" (CiK), a time-series forecasting benchmark that pairs numerical data with diverse types of carefully crafted textual context, requiring models to integrate both modalities; crucially, every task in CiK requires understanding textual context to be solved successfully. We evaluate a range of approaches, including statistical models, time series foundation models, and LLM-based forecasters, and propose a simple yet effective LLM prompting method that outperforms all other tested methods on our benchmark. Our experiments highlight the importance of incorporating contextual information, demonstrate surprising performance when using LLM-based forecasting models, and also reveal some of their critical shortcomings. This benchmark aims to advance multimodal forecasting by promoting models that are both accurate and accessible to decision-makers with varied technical expertise. The benchmark can be visualized at https://servicenow.github.io/context-is-key-forecasting/v0/.	Prepr... Preprint; under review. First two authors contributed equally
Making Sense of Touch: Unsupervised Shapelet Learning in Bag-of-words Sense	2025-02-06	Show This paper introduces NN-STNE, a neural network using t-distributed stochastic neighbor embedding (t-SNE) as a hidden layer to reduce input dimensions by mapping long time-series data into shapelet membership probabilities. A Gaussian kernel-based mean square error preserves local data structure, while K-means initializes shapelet candidates due to the non-convex optimization challenge. Unlike existing methods, our approach uses t-SNE to address crowding in low-dimensional space and applies L1-norm regularization to optimize shapelet length. Evaluations on the UCR dataset and an electrical component manipulation task, like switching on, demonstrate improved clustering accuracy over state-of-the-art feature-learning methods in robotics.
A Pseudo Markov-Chain Model and Time-Elapsed Measures of Mobility from Collective Data	2025-02-06	Show In this paper we develop a pseudo Markov-chain model to understand time-elapsed flows, over multiple intervals, from time and space aggregated collective inter-location trip data, given as a time-series. Building on the model, we develop measures of mobility that parallel those known for individual mobility data, such as the radius of gyration. We apply these measures to the NetMob 2024 Data Challenge data, and obtain interesting results that are consistent with published statistics and commuting patterns in cities. Besides building a new framework, we foresee applications of this approach to an improved understanding of human mobility in the context of environmental changes and sustainable development.	27 pages, 11 figures
Bayesian Hierarchical Copula Models with a Dirichlet-Laplace Prior	2025-02-06	Show We discuss a Bayesian hierarchical copula model for clusters of financial time series. A similar approach has been developed in recent paper. However, the prior distributions proposed there do not always provide a proper posterior. In order to circumvent the problem, we adopt a proper global-local shrinkage prior, which is also able to account for potential dependence structures among different clusters. The performance of the proposed model is presented via simulations and a real data analysis.
On the importance of structural identifiability for machine learning with partially observed dynamical systems	2025-02-06	Show The successful application of modern machine learning for time series classification is often hampered by limitations in quality and quantity of available training data. To overcome these limitations, available domain expert knowledge in the form of parametrised mechanistic dynamical models can be used whenever it is available and time series observations may be represented as an element from a given class of parametrised dynamical models. This makes the learning process interpretable and allows the modeller to deal with sparsely and irregularly sampled data in a natural way. However, the internal processes of a dynamical model are often only partially observed. This can lead to ambiguity regarding which particular model realization best explains a given time series observation. This problem is well-known in the literature, and a dynamical model with this issue is referred to as structurally unidentifiable. Training a classifier that incorporates knowledge about a structurally unidentifiable dynamical model can negatively influence classification performance. To address this issue, we employ structural identifiability analysis to explicitly relate parameter configurations that are associated with identical system outputs. Using the derived relations in classifier training, we demonstrate that this method significantly improves the classifier's ability to generalize to unseen data on a number of example models from the biomedical domain. This effect is especially pronounced when the number of training instances is limited. Our results demonstrate the importance of accounting for structural identifiability, a topic that has received relatively little attention from the machine learning community.	15 pages, 18 figures
Quasi maximum likelihood estimation of high-dimensional approximate dynamic matrix factor models via the EM algorithm	2025-02-06	Show This paper considers an approximate dynamic matrix factor model that accounts for the time series nature of the data by explicitly modelling the time evolution of the factors. We study Quasi Maximum Likelihood estimation of the model parameters based on the Expectation Maximization (EM) algorithm, implemented jointly with the Kalman smoother which gives estimates of the factors. This approach allows to easily handle arbitrary patterns of missing data. We establish the consistency of the estimated loadings and factor matrices as the sample size $T$ and the matrix dimensions $p_1$ and $p_2$ diverge to infinity. The finite sample properties of the estimators are assessed through a large simulation study and an application to a financial dataset of volatility proxies.
Decision Trees That Remember: Gradient-Based Learning of Recurrent Decision Trees with Memory	2025-02-06	Show Neural architectures such as Recurrent Neural Networks (RNNs), Transformers, and State-Space Models have shown great success in handling sequential data by learning temporal dependencies. Decision Trees (DTs), on the other hand, remain a widely used class of models for structured tabular data but are typically not designed to capture sequential patterns directly. Instead, DT-based approaches for time-series data often rely on feature engineering, such as manually incorporating lag features, which can be suboptimal for capturing complex temporal dependencies. To address this limitation, we introduce ReMeDe Trees, a novel recurrent DT architecture that integrates an internal memory mechanism, similar to RNNs, to learn long-term dependencies in sequential data. Our model learns hard, axis-aligned decision rules for both output generation and state updates, optimizing them efficiently via gradient descent. We provide a proof-of-concept study on synthetic benchmarks to demonstrate the effectiveness of our approach.
PINT: Physics-Informed Neural Time Series Models with Applications to Long-term Inference on WeatherBench 2m-Temperature Data	2025-02-06	Show This paper introduces PINT (Physics-Informed Neural Time Series Models), a framework that integrates physical constraints into neural time series models to improve their ability to capture complex dynamics. We apply PINT to the ERA5 WeatherBench dataset, focusing on long-term forecasting of 2m-temperature data. PINT incorporates the Simple Harmonic Oscillator Equation as a physics-informed prior, embedding its periodic dynamics into RNN, LSTM, and GRU architectures. This equation's analytical solutions (sine and cosine functions) facilitate rigorous evaluation of the benefits of incorporating physics-informed constraints. By benchmarking against a linear regression baseline derived from its exact solutions, we quantify the impact of embedding physical principles in data-driven models. Unlike traditional time series models that rely on future observations, PINT is designed for practical forecasting. Using only the first 90 days of observed data, it iteratively predicts the next two years, addressing challenges posed by limited real-time updates. Experiments on the WeatherBench dataset demonstrate PINT's ability to generalize, capture periodic trends, and align with physical principles. This study highlights the potential of physics-informed neural models in bridging machine learning and interpretable climate applications. Our models and datasets are publicly available on GitHub: https://github.com/KV-Park.
The ARR2 prior: flexible predictive prior definition for Bayesian auto-regressions	2025-02-06	Show We present the ARR2 prior, a joint prior over the auto-regressive components in Bayesian time-series models and their induced $R^2$. Compared to other priors designed for times-series models, the ARR2 prior allows for flexible and intuitive shrinkage. We derive the prior for pure auto-regressive models, and extend it to auto-regressive models with exogenous inputs, and state-space models. Through both simulations and real-world modelling exercises, we demonstrate the efficacy of the ARR2 prior in improving sparse and reliable inference, while showing greater inference quality and predictive performance than other shrinkage priors. An open-source implementation of the prior is provided.
XMTC: Explainable Early Classification of Multivariate Time Series in Reach-to-Grasp Hand Kinematics	2025-02-06	Show Hand kinematics can be measured in Human-Computer Interaction (HCI) with the intention to predict the user's intention in a reach-to-grasp action. Using multiple hand sensors, multivariate time series data are being captured. Given a number of possible actions on a number of objects, the goal is to classify the multivariate time series data, where the class shall be predicted as early as possible. Many machine-learning methods have been developed for such classification tasks, where different approaches produce favorable solutions on different data sets. We, therefore, employ an ensemble approach that includes and weights different approaches. To provide a trustworthy classification production, we present the XMTC tool that incorporates coordinated multiple-view visualizations to analyze the predictions. Temporal accuracy plots, confusion matrix heatmaps, temporal confidence heatmaps, and partial dependence plots allow for the identification of the best trade-off between early prediction and prediction quality, the detection and analysis of challenging classification conditions, and the investigation of the prediction evolution in an overview and detail manner. We employ XMTC to real-world HCI data in multiple scenarios and show that good classification predictions can be achieved early on with our classifier as well as which conditions are easy to distinguish, which multivariate time series measurements impose challenges, and which features have most impact.
Time-VLM: Exploring Multimodal Vision-Language Models for Augmented Time Series Forecasting	2025-02-06	Show Recent advancements in time series forecasting have explored augmenting models with text or vision modalities to improve accuracy. While text provides contextual understanding, it often lacks fine-grained temporal details. Conversely, vision captures intricate temporal patterns but lacks semantic context, limiting the complementary potential of these modalities. To address this, we propose Time-VLM, a novel multimodal framework that leverages pre-trained Vision-Language Models (VLMs) to bridge temporal, visual, and textual modalities for enhanced forecasting. Our framework comprises three key components: (1) a Retrieval-Augmented Learner, which extracts enriched temporal features through memory bank interactions; (2) a Vision-Augmented Learner, which encodes time series as informative images; and (3) a Text-Augmented Learner, which generates contextual textual descriptions. These components collaborate with frozen pre-trained VLMs to produce multimodal embeddings, which are then fused with temporal features for final prediction. Extensive experiments across diverse datasets demonstrate that Time-VLM achieves superior performance, particularly in few-shot and zero-shot scenarios, thereby establishing a new direction for multimodal time series forecasting.	19 pages
Detection, Retrieval, and Explanation Unified: A Violence Detection System Based on Knowledge Graphs and GAT	2025-02-06	Show Recently, violence detection systems developed using unified multimodal models have achieved significant success and attracted widespread attention. However, most of these systems face two critical challenges: the lack of interpretability as black-box models and limited functionality, offering only classification or retrieval capabilities. To address these challenges, this paper proposes a novel interpretable violence detection system, termed the Three-in-One (TIO) System. The TIO system integrates knowledge graphs (KG) and graph attention networks (GAT) to provide three core functionalities: detection, retrieval, and explanation. Specifically, the system processes each video frame along with text descriptions generated by a large language model (LLM) for videos containing potential violent behavior. It employs ImageBind to generate high-dimensional embeddings for constructing a knowledge graph, uses GAT for reasoning, and applies lightweight time series modules to extract video embedding features. The final step connects a classifier and retriever for multi-functional outputs. The interpretability of KG enables the system to verify the reasoning process behind each output. Additionally, the paper introduces several lightweight methods to reduce the resource consumption of the TIO system and enhance its efficiency. Extensive experiments conducted on the XD-Violence and UCF-Crime datasets validate the effectiveness of the proposed system. A case study further reveals an intriguing phenomenon: as the number of bystanders increases, the occurrence of violent behavior tends to decrease.	This ... This work has been submitted to the IEEE for possible publication
Random forests for binary geospatial data	2025-02-06	Show The manuscript develops new method and theory for non-linear regression for binary dependent data using random forests. Existing implementations of random forests for binary data cannot explicitly account for data correlation common in geospatial and time-series settings. For continuous outcomes, recent work has extended random forests (RF) to RF-GLS that incorporate spatial covariance using the generalized least squares (GLS) loss. However, adoption of this idea for binary data is challenging due to the use of the Gini impurity measure in classification trees, which has no known extension to model dependence. We show that for binary data, the GLS loss is also an extension of the Gini impurity measure, as the latter is exactly equivalent to the ordinary least squares (OLS) loss. This justifies using RF-GLS for non-parametric mean function estimation for binary dependent data. We then consider the special case of generalized mixed effects models, the traditional statistical model for binary geospatial data, which models the spatial random effects as a Gaussian process (GP). We propose a novel link-inversion technique that embeds the RF-GLS estimate of the mean function from the first step within the generalized mixed effects model framework, enabling estimation of non-linear covariate effects and offering spatial predictions. We establish consistency of our method, RF-GP, for both mean function and covariate effect estimation. The theory holds for a general class of stationary absolutely regular dependent processes that includes common choices like Gaussian processes with Mat'ern or compactly supported covariances and autoregressive processes. The theory relaxes the common assumption of additive mean functions and accounts for the non-linear link. We demonstrate that RF-GP outperforms competing methods for estimation and prediction in both simulated and real-world data.
Rule-based Evolving Fuzzy System for Time Series Forecasting: New Perspectives Based on Type-2 Fuzzy Sets Measures Approach	2025-02-05	Show Real-world data contain uncertainty and variations that can be correlated to external variables, known as randomness. An alternative cause of randomness is chaos, which can be an important component of chaotic time series. One of the existing methods to deal with this type of data is the use of the evolving Fuzzy Systems (eFSs), which have been proven to be a powerful class of models for time series forecasting, due to their autonomy to handle the data and highly complex problems in real-world applications. However, due to its working structure, type-2 fuzzy sets can outperform type-1 fuzzy sets for highly uncertain scenarios. We then propose ePL-KRLS-FSM+, an enhanced class of evolving fuzzy modeling approach that combines participatory learning (PL), a kernel recursive least squares method (KRLS), type-2 fuzzy logic and data transformation into fuzzy sets (FSs). This improvement allows to create and measure type-2 fuzzy sets for better handling uncertainties in the data, generating a model that can predict chaotic data with increased accuracy. The model is evaluated using two complex datasets: the chaotic time series Mackey-Glass delay differential equation with different degrees of chaos, and the main stock index of the Taiwan Capitalization Weighted Stock Index - TAIEX. Model performance is compared to related state-of-the-art rule-based eFS models and classical approaches and is analyzed in terms of error metrics, runtime and the number of final rules. Forecasting results show that the proposed model is competitive and performs consistently compared with type-1 models, also outperforming other forecasting methods by showing the lowest error metrics and number of final rules.
Swarm Characteristic Classification using Robust Neural Networks with Optimized Controllable Inputs	2025-02-05	Show Having the ability to infer characteristics of autonomous agents would profoundly revolutionize defense, security, and civil applications. Our previous work was the first to demonstrate that supervised neural network time series classification (NN TSC) could rapidly predict the tactics of swarming autonomous agents in military contexts, providing intelligence to inform counter-maneuvers. However, most autonomous interactions, especially military engagements, are fraught with uncertainty, raising questions about the practicality of using a pretrained classifier. This article addresses that challenge by leveraging expected operational variations to construct a richer dataset, resulting in a more robust NN with improved inference performance in scenarios characterized by significant uncertainties. Specifically, diverse datasets are created by simulating variations in defender numbers, defender motions, and measurement noise levels. Key findings indicate that robust NNs trained on an enriched dataset exhibit enhanced classification accuracy and offer operational flexibility, such as reducing resources required and offering adherence to trajectory constraints. Furthermore, we present a new framework for optimally deploying a trained NN by the defenders. The framework involves optimizing defender trajectories that elicit adversary responses that maximize the probability of correct NN tactic classification while also satisfying operational constraints imposed on the defenders.
Federated Learning of Dynamic Bayesian Network via Continuous Optimization from Time Series Data	2025-02-05	Show Traditionally, learning the structure of a Dynamic Bayesian Network has been centralized, requiring all data to be pooled in one location. However, in real-world scenarios, data are often distributed across multiple entities (e.g., companies, devices) that seek to collaboratively learn a Dynamic Bayesian Network while preserving data privacy and security. More importantly, due to the presence of diverse clients, the data may follow different distributions, resulting in data heterogeneity. This heterogeneity poses additional challenges for centralized approaches. In this study, we first introduce a federated learning approach for estimating the structure of a Dynamic Bayesian Network from homogeneous time series data that are horizontally distributed across different parties. We then extend this approach to heterogeneous time series data by incorporating a proximal operator as a regularization term in a personalized federated learning framework. To this end, we propose \texttt{FDBNL} and \texttt{PFDBNL}, which leverage continuous optimization, ensuring that only model parameters are exchanged during the optimization process. Experimental results on synthetic and real-world datasets demonstrate that our method outperforms state-of-the-art techniques, particularly in scenarios with many clients and limited individual sample sizes.	34 pages
A Multi-Task Learning Approach to Linear Multivariate Forecasting	2025-02-05	Show Accurate forecasting of multivariate time series data is important in many engineering and scientific applications. Recent state-of-the-art works ignore the inter-relations between variates, using their model on each variate independently. This raises several research questions related to proper modeling of multivariate data. In this work, we propose to view multivariate forecasting as a multi-task learning problem, facilitating the analysis of forecasting by considering the angle between task gradients and their balance. To do so, we analyze linear models to characterize the behavior of tasks. Our analysis suggests that tasks can be defined by grouping similar variates together, which we achieve via a simple clustering that depends on correlation-based similarities. Moreover, to balance tasks, we scale gradients with respect to their prediction error. Then, each task is solved with a linear model within our MTLinear framework. We evaluate our approach on challenging benchmarks in comparison to strong baselines, and we show it obtains on-par or better results on multivariate forecasting problems. The implementation is available at: https://github.com/azencot-group/MTLinear
Benchmarking Time Series Forecasting Models: From Statistical Techniques to Foundation Models in Real-World Applications	2025-02-05	Show Time series forecasting is essential for operational intelligence in the hospitality industry, and particularly challenging in large-scale, distributed systems. This study evaluates the performance of statistical, machine learning (ML), deep learning, and foundation models in forecasting hourly sales over a 14-day horizon using real-world data from a network of thousands of restaurants across Germany. The forecasting solution includes features such as weather conditions, calendar events, and time-of-day patterns. Results demonstrate the strong performance of ML-based meta-models and highlight the emerging potential of foundation models like Chronos and TimesFM, which deliver competitive performance with minimal feature engineering, leveraging only the pre-trained model (zero-shot inference). Additionally, a hybrid PySpark-Pandas approach proves to be a robust solution for achieving horizontal scalability in large-scale deployments.
CAPE: Covariate-Adjusted Pre-Training for Epidemic Time Series Forecasting	2025-02-05	Show Accurate forecasting of epidemic infection trajectories is crucial for safeguarding public health. However, limited data availability during emerging outbreaks and the complex interaction between environmental factors and disease dynamics present significant challenges for effective forecasting. In response, we introduce CAPE, a novel epidemic pre-training framework designed to harness extensive disease datasets from diverse regions and integrate environmental factors directly into the modeling process for more informed decision-making on downstream diseases. Based on a covariate adjustment framework, CAPE utilizes pre-training combined with hierarchical environment contrasting to identify universal patterns across diseases while estimating latent environmental influences. We have compiled a diverse collection of epidemic time series datasets and validated the effectiveness of CAPE under various evaluation scenarios, including full-shot, few-shot, zero-shot, cross-location, and cross-disease settings, where it outperforms the leading baseline by an average of 9.9% in full-shot and 14.3% in zero-shot settings. The code will be released upon acceptance.
Transformers and Their Roles as Time Series Foundation Models	2025-02-05	Show We give a comprehensive analysis of transformers as time series foundation models, focusing on their approximation and generalization capabilities. First, we demonstrate that there exist transformers that fit an autoregressive model on input univariate time series via gradient descent. We then analyze MOIRAI, a multivariate time series foundation model capable of handling an arbitrary number of covariates. We prove that it is capable of automatically fitting autoregressive models with an arbitrary number of covariates, offering insights into its design and empirical success. For generalization, we establish bounds for pretraining when the data satisfies Dobrushin's condition. Experiments support our theoretical findings, highlighting the efficacy of transformers as time series foundation models.	34 Pages, 2 Figures
PaPaGei: Open Foundation Models for Optical Physiological Signals	2025-02-05	Show Photoplethysmography (PPG) is the leading non-invasive technique for monitoring biosignals and cardiovascular health, with widespread adoption in both clinical settings and consumer wearable devices. While machine learning models trained on PPG signals have shown promise, they tend to be task-specific and struggle with generalization. Current research is limited by the use of single-device datasets, insufficient exploration of out-of-domain generalization, and a lack of publicly available models, which hampers reproducibility. To address these limitations, we present PaPaGei, the first open foundation model for PPG signals. The model is pre-trained on over 57,000 hours of data, comprising 20 million unlabeled PPG segments from publicly available datasets. We introduce a novel representation learning approach that leverages domain knowledge of PPG signal morphology across individuals, enabling the capture of richer representations compared to traditional contrastive learning methods. We evaluate PaPaGei against state-of-the-art time-series foundation models and self-supervised learning benchmarks across 20 tasks from 10 diverse datasets, spanning cardiovascular health, sleep disorders, pregnancy monitoring, and wellbeing assessment. Our model demonstrates superior performance, improving classification and regression metrics by 6.3% and 2.9% respectively in at least 14 tasks. Notably, PaPaGei achieves these results while being more data- and parameter-efficient, outperforming models that are 70x larger. Beyond accuracy, we examine model robustness across different skin tones, establishing a benchmark for bias evaluation in future models. PaPaGei can serve as both a feature extractor and an encoder for multimodal models, opening up new opportunities for multimodal health monitoring.	Accep... Accepted at ICLR 2025. Improved version with new experiments and results. Code and models: https://github.com/nokia-bell-labs/papagei-foundation-model
Kolmogorov-Arnold Networks for Time Series Granger Causality Inference	2025-02-05	Show We propose the Granger causality inference Kolmogorov-Arnold Networks (KANGCI), a novel architecture that extends the recently proposed Kolmogorov-Arnold Networks (KAN) to the domain of causal inference. By extracting base weights from KAN layers and incorporating the sparsity-inducing penalty and ridge regularization, KANGCI effectively infers the Granger causality from time series. Additionally, we propose an algorithm based on time-reversed Granger causality that automatically selects causal relationships with better inference performance from the original or time-reversed time series or integrates the results to mitigate spurious connectivities. Comprehensive experiments conducted on Lorenz-96, Gene regulatory networks, fMRI BOLD signals, VAR, and real-world EEG datasets demonstrate that the proposed model achieves competitive performance to state-of-the-art methods in inferring Granger causality from nonlinear, high-dimensional, and limited-sample time series.
General Time-series Model for Universal Knowledge Representation of Multivariate Time-Series data	2025-02-05	Show Universal knowledge representation is a central problem for multivariate time series(MTS) foundation models and yet remains open. This paper investigates this problem from the first principle and it makes four folds of contributions. First, a new empirical finding is revealed: time series with different time granularities (or corresponding frequency resolutions) exhibit distinct joint distributions in the frequency domain. This implies a crucial aspect of learning universal knowledge, one that has been overlooked by previous studies. Second, a novel Fourier knowledge attention mechanism is proposed to enable learning time granularity-aware representations from both the temporal and frequency domains. Third, an autoregressive blank infilling pre-training framework is incorporated to time series analysis for the first time, leading to a generative tasks agnostic pre-training strategy. To this end, we develop the General Time-series Model (GTM), a unified MTS foundation model that addresses the limitation of contemporary time series models, which often require token, pre-training, or model-level customizations for downstream tasks adaption. Fourth, extensive experiments show that GTM outperforms state-of-the-art (SOTA) methods across all generative tasks, including long-term forecasting, anomaly detection, and imputation.
Calibrated Unsupervised Anomaly Detection in Multivariate Time-series using Reinforcement Learning	2025-02-05	Show This paper investigates unsupervised anomaly detection in multivariate time-series data using reinforcement learning (RL) in the latent space of an autoencoder. A significant challenge is the limited availability of anomalous data, often leading to misclassifying anomalies as normal events, thus raising false negatives. RL can help overcome this limitation by promoting exploration and balancing exploitation during training, effectively preventing overfitting. Wavelet analysis is also utilized to enhance anomaly detection, enabling time-series data decomposition into both time and frequency domains. This approach captures anomalies at multiple resolutions, with wavelet coefficients extracted to detect both sudden and subtle shifts in the data, thereby refining the anomaly detection process. We calibrate the decision boundary by generating synthetic anomalies and embedding a supervised framework within the model. This supervised element aids the unsupervised learning process by fine-tuning the decision boundary and increasing the model's capacity to distinguish between normal and anomalous patterns effectively.	This ... This paper has been accepted for publication and presentation at the 2025 IEEE International systems Conference (SysCon)
Ordinal Patterns Based Change Points Detection	2025-02-05	Show The ordinal patterns of a fixed number of consecutive values in a time series is the spatial ordering of these values. Counting how often a specific ordinal pattern occurs in a time series provides important insights into the properties of the time series. In this work, we prove the asymptotic normality of the relative frequency of ordinal patterns for time series with linear increments. Moreover, we apply ordinal patterns to detect changes in the distribution of a time series.
Time-MoE: Billion-Scale Time Series Foundation Models with Mixture of Experts	2025-02-05	Show Deep learning for time series forecasting has seen significant advancements over the past decades. However, despite the success of large-scale pre-training in language and vision domains, pre-trained time series models remain limited in scale and operate at a high cost, hindering the development of larger capable forecasting models in real-world applications. In response, we introduce Time-MoE, a scalable and unified architecture designed to pre-train larger, more capable forecasting foundation models while reducing inference costs. By leveraging a sparse mixture-of-experts (MoE) design, Time-MoE enhances computational efficiency by activating only a subset of networks for each prediction, reducing computational load while maintaining high model capacity. This allows Time-MoE to scale effectively without a corresponding increase in inference costs. Time-MoE comprises a family of decoder-only transformer models that operate in an auto-regressive manner and support flexible forecasting horizons with varying input context lengths. We pre-trained these models on our newly introduced large-scale data Time-300B, which spans over 9 domains and encompassing over 300 billion time points. For the first time, we scaled a time series foundation model up to 2.4 billion parameters, achieving significantly improved forecasting precision. Our results validate the applicability of scaling laws for training tokens and model size in the context of time series forecasting. Compared to dense models with the same number of activated parameters or equivalent computation budgets, our models consistently outperform them by large margin. These advancements position Time-MoE as a state-of-the-art solution for tackling real-world time series forecasting challenges with superior capability, efficiency, and flexibility.	Accep... Accepted by the 13th International Conference on Learning Representations (ICLR 2025)
Time Series Anomaly Detection in the Frequency Domain with Statistical Reliability	2025-02-05	Show Effective anomaly detection in complex systems requires identifying change points (CPs) in the frequency domain, as abnormalities often arise across multiple frequencies. This paper extends recent advancements in statistically significant CP detection, based on Selective Inference (SI), to the frequency domain. The proposed SI method quantifies the statistical significance of detected CPs in the frequency domain using $p$-values, ensuring that the detected changes reflect genuine structural shifts in the target system. We address two major technical challenges to achieve this. First, we extend the existing SI framework to the frequency domain by appropriately utilizing the properties of discrete Fourier transform (DFT). Second, we develop an SI method that provides valid $p$-values for CPs where changes occur across multiple frequencies. Experimental results demonstrate that the proposed method reliably identifies genuine CPs with strong statistical guarantees, enabling more accurate root-cause analysis in the frequency domain of complex systems.
TopoCL: Topological Contrastive Learning for Time Series	2025-02-05	Show Universal time series representation learning is challenging but valuable in real-world applications such as classification, anomaly detection, and forecasting. Recently, contrastive learning (CL) has been actively explored to tackle time series representation. However, a key challenge is that the data augmentation process in CL can distort seasonal patterns or temporal dependencies, inevitably leading to a loss of semantic information. To address this challenge, we propose Topological Contrastive Learning for time series (TopoCL). TopoCL mitigates such information loss by incorporating persistent homology, which captures the topological characteristics of data that remain invariant under transformations. In this paper, we treat the temporal and topological properties of time series data as distinct modalities. Specifically, we compute persistent homology to construct topological features of time series data, representing them in persistence diagrams. We then design a neural network to encode these persistent diagrams. Our approach jointly optimizes CL within the time modality and time-topology correspondence, promoting a comprehensive understanding of both temporal semantics and topological properties of time series. We conduct extensive experiments on four downstream tasks-classification, anomaly detection, forecasting, and transfer learning. The results demonstrate that TopoCL achieves state-of-the-art performance.	Submi... Submitted to TNNLS (under review)
MobiCLR: Mobility Time Series Contrastive Learning for Urban Region Representations	2025-02-05	Show Recently, learning effective representations of urban regions has gained significant attention as a key approach to understanding urban dynamics and advancing smarter cities. Existing approaches have demonstrated the potential of leveraging mobility data to generate latent representations, providing valuable insights into the intrinsic characteristics of urban areas. However, incorporating the temporal dynamics and detailed semantics inherent in human mobility patterns remains underexplored. To address this gap, we propose a novel urban region representation learning model, Mobility Time Series Contrastive Learning for Urban Region Representations (MobiCLR), designed to capture semantically meaningful embeddings from inflow and outflow mobility patterns. MobiCLR uses contrastive learning to enhance the discriminative power of its representations, applying an instance-wise contrastive loss to capture distinct flow-specific characteristics. Additionally, we develop a regularizer to align output features with these flow-specific representations, enabling a more comprehensive understanding of mobility dynamics. To validate our model, we conduct extensive experiments in Chicago, New York, and Washington, D.C. to predict income, educational attainment, and social vulnerability. The results demonstrate that our model outperforms state-of-the-art models.	Submi... Submitted to Information Sciences (under review)
Latent Space Energy-based Neural ODEs	2025-02-05	Show This paper introduces novel deep dynamical models designed to represent continuous-time sequences. Our approach employs a neural emission model to generate each data point in the time series through a non-linear transformation of a latent state vector. The evolution of these latent states is implicitly defined by a neural ordinary differential equation (ODE), with the initial state drawn from an informative prior distribution parameterized by an Energy-based model (EBM). This framework is extended to disentangle dynamic states from underlying static factors of variation, represented as time-invariant variables in the latent space. We train the model using maximum likelihood estimation with Markov chain Monte Carlo (MCMC) in an end-to-end manner. Experimental results on oscillating systems, videos and real-world state sequences (MuJoCo) demonstrate that our model with the learnable energy-based prior outperforms existing counterparts, and can generalize to new dynamic parameterization, enabling long-horizon predictions.
SensorChat: Answering Qualitative and Quantitative Questions during Long-Term Multimodal Sensor Interactions	2025-02-05	Show Natural language interaction with sensing systems is crucial for enabling all users to comprehend sensor data and its impact on their everyday lives. However, existing systems, which typically operate in a Question Answering (QA) manner, are significantly limited in terms of the duration and complexity of sensor data they can handle. In this work, we introduce SensorChat, the first end-to-end QA system designed for long-term sensor monitoring with multimodal and high-dimensional data including time series. SensorChat effectively answers both qualitative (requiring high-level reasoning) and quantitative (requiring accurate responses derived from sensor data) questions in real-world scenarios. To achieve this, SensorChat uses an innovative three-stage pipeline that includes question decomposition, sensor data query, and answer assembly. The first and third stages leverage Large Language Models (LLMs) for intuitive human interactions and to guide the sensor data query process. Unlike existing multimodal LLMs, SensorChat incorporates an explicit query stage to precisely extract factual information from long-duration sensor data. We implement SensorChat and demonstrate its capability for real-time interactions on a cloud server while also being able to run entirely on edge platforms after quantization. Comprehensive QA evaluations show that SensorChat achieves up to 26% higher answer accuracy than state-of-the-art systems on quantitative questions. Additionally, a user study with eight volunteers highlights SensorChat's effectiveness in handling qualitative and open-ended questions.	Under review
A Survey of Sample-Efficient Deep Learning for Change Detection in Remote Sensing: Tasks, Strategies, and Challenges	2025-02-05	Show In the last decade, the rapid development of deep learning (DL) has made it possible to perform automatic, accurate, and robust Change Detection (CD) on large volumes of Remote Sensing Images (RSIs). However, despite advances in CD methods, their practical application in real-world contexts remains limited due to the diverse input data and the applicational context. For example, the collected RSIs can be time-series observations, and more informative results are required to indicate the time of change or the specific change category. Moreover, training a Deep Neural Network (DNN) requires a massive amount of training samples, whereas in many cases these samples are difficult to collect. To address these challenges, various specific CD methods have been developed considering different application scenarios and training resources. Additionally, recent advancements in image generation, self-supervision, and visual foundation models (VFMs) have opened up new approaches to address the 'data-hungry' issue of DL-based CD. The development of these methods in broader application scenarios requires further investigation and discussion. Therefore, this article summarizes the literature methods for different CD tasks and the available strategies and techniques to train and deploy DL-based CD methods in sample-limited scenarios. We expect that this survey can provide new insights and inspiration for researchers in this field to develop more effective CD methods that can be applied in a wider range of contexts.	Accep... Accepted in IEEE GRSM
CUQDS: Conformal Uncertainty Quantification under Distribution Shift for Trajectory Prediction	2025-02-04	Show Trajectory prediction models that can infer both finite future trajectories and their associated uncertainties of the target vehicles in an online setting (e.g., real-world application scenarios) is crucial for ensuring the safe and robust navigation and path planning of autonomous vehicle motion. However, the majority of existing trajectory prediction models have neither considered reducing the uncertainty as one objective during the training stage nor provided reliable uncertainty quantification during inference stage under potential distribution shift. Therefore, in this paper, we propose the Conformal Uncertainty Quantification under Distribution Shift framework, CUQDS, to quantify the uncertainty of the predicted trajectories of existing trajectory prediction models under potential data distribution shift, while considering improving the prediction accuracy of the models and reducing the estimated uncertainty during the training stage. Specifically, CUQDS includes 1) a learning-based Gaussian process regression module that models the output distribution of the base model (any existing trajectory prediction or time series forecasting neural networks) and reduces the estimated uncertainty by additional loss term, and 2) a statistical-based Conformal P control module to calibrate the estimated uncertainty from the Gaussian process regression module in an online setting under potential distribution shift between training and testing data.	9 pages, 2 figures
Trajectory Flow Matching with Applications to Clinical Time Series Modeling	2025-02-04	Show Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medicine. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for this problem, which parameterize the drift and diffusion terms of an SDE with neural networks. However, current algorithms for training Neural SDEs require backpropagation through the SDE dynamics, greatly limiting their scalability and stability. To address this, we propose Trajectory Flow Matching (TFM), which trains a Neural SDE in a simulation-free manner, bypassing backpropagation through the dynamics. TFM leverages the flow matching technique from generative modeling to model time series. In this work we first establish necessary conditions for TFM to learn time series data. Next, we present a reparameterization trick which improves training stability. Finally, we adapt TFM to the clinical time series setting, demonstrating improved performance on three clinical time series datasets both in terms of absolute performance and uncertainty prediction.	NeurI... NeurIPS 2024 Spotlight
SDE Matching: Scalable and Simulation-Free Training of Latent Stochastic Differential Equations	2025-02-04	Show The Latent Stochastic Differential Equation (SDE) is a powerful tool for time series and sequence modeling. However, training Latent SDEs typically relies on adjoint sensitivity methods, which depend on simulation and backpropagation through approximate SDE solutions, which limit scalability. In this work, we propose SDE Matching, a new simulation-free method for training Latent SDEs. Inspired by modern Score- and Flow Matching algorithms for learning generative dynamics, we extend these ideas to the domain of stochastic dynamics for time series and sequence modeling, eliminating the need for costly numerical simulations. Our results demonstrate that SDE Matching achieves performance comparable to adjoint sensitivity methods while drastically reducing computational complexity.
Privacy Amplification by Structured Subsampling for Deep Differentially Private Time Series Forecasting	2025-02-04	Show Many forms of sensitive data, such as web traffic, mobility data, or hospital occupancy, are inherently sequential. The standard method for training machine learning models while ensuring privacy for units of sensitive information, such as individual hospital visits, is differentially private stochastic gradient descent (DP-SGD). However, we observe in this work that the formal guarantees of DP-SGD are incompatible with timeseries-specific tasks like forecasting, since they rely on the privacy amplification attained by training on small, unstructured batches sampled from an unstructured dataset. In contrast, batches for forecasting are generated by (1) sampling sequentially structured time series from a dataset, (2) sampling contiguous subsequences from these series, and (3) partitioning them into context and ground-truth forecast windows. We theoretically analyze the privacy amplification attained by this structured subsampling to enable the training of forecasting models with sound and tight event- and user-level privacy guarantees. Towards more private models, we additionally prove how data augmentation amplifies privacy in self-supervised training of sequence models. Our empirical evaluation demonstrates that amplification by structured subsampling enables the training of forecasting models with strong formal privacy guarantees.
Synthetic Random Environmental Time Series Generation with Similarity Control, Preserving Original Signal's Statistical Characteristics	2025-02-04	Show Synthetic datasets are widely used in many applications, such as missing data imputation, examining non-stationary scenarios, in simulations, training data-driven models, and analyzing system robustness. Typically, synthetic data are based on historical data obtained from the observed system. The data needs to represent a specific behavior of the system, yet be new and diverse enough so that the system is challenged with a broad range of inputs. This paper presents a method, based on discrete Fourier transform, for generating synthetic time series with similar statistical moments for any given signal. The suggested method makes it possible to control the level of similarity between the given signal and the generated synthetic signals. Proof shows analytically that this method preserves the first two statistical moments of the input signal, and its autocorrelation function. The method is compared to known methods, ARMA, GAN, and CoSMoS. A large variety of environmental datasets with different temporal resolutions, and from different domains are used, testing the generality and flexibility of the method. A Python library implementing this method is made available as open-source software.	Accep... Accepted for publication 27 November 2024. Code available at https://github.com/Al-Ofek/stsg.git
Model Input-Output Configuration Search with Embedded Feature Selection for Sensor Time-series and Image Classification	2025-02-04	Show Machine learning is a powerful tool for extracting valuable information and making various predictions from diverse datasets. Traditional machine learning algorithms rely on well-defined input and output variables; however, there are scenarios where the separation between the input and output variables and the underlying, associated input and output layers of the model are unknown. Feature Selection (FS) and Neural Architecture Search (NAS) have emerged as promising solutions in such scenarios. This paper proposes MICS-EFS, a Model Input-Output Configuration Search with Embedded Feature Selection. The methodology explores internal dependencies in the complete input parameter space for classification tasks involving both 1D sensor time-series and 2D image data. MICS-EFS employs a modified encoder-decoder model and the Sequential Forward Search (SFS) algorithm, combining input-output configuration search with embedded feature selection. Experimental results demonstrate the superior performance of MICS-EFS compared to other FS algorithms. Across all tested datasets, MICS-EFS delivered an average accuracy improvement of 1.5% over baseline models, with the accuracy gains ranging from 0.5% to 5.9%. Moreover, the algorithm reduced feature dimensionality to just 2-5% of the original data, significantly enhancing computational efficiency. These results highlight the potential of MICS-EFS to improve model accuracy and efficiency in various machine learning tasks. Furthermore, the proposed method has been validated in a real-world industrial application focused on machining processes, underscoring its effectiveness and practicality in addressing complex input-output challenges.	19 pa... 19 pages, 19 figures + appendix, the related software code can be found under the link: https://github.com/viharoszsolt/IDENAS
VisionTS: Visual Masked Autoencoders Are Free-Lunch Zero-Shot Time Series Forecasters	2025-02-04	Show Foundation models have emerged as a promising approach in time series forecasting (TSF). Existing approaches either repurpose large language models (LLMs) or build large-scale time series datasets to develop TSF foundation models for universal forecasting. However, these methods face challenges due to the severe cross-domain gap or in-domain heterogeneity. This paper explores a new road to building a TSF foundation model from rich, high-quality natural images. Our key insight is that a visual masked autoencoder, pre-trained on the ImageNet dataset, can naturally be a numeric series forecaster. By reformulating TSF as an image reconstruction task, we bridge the gap between image pre-training and TSF downstream tasks. Surprisingly, without further adaptation in the time series domain, the proposed VisionTS could achieve better zero-shot forecast performance than existing TSF foundation models. With fine-tuning for one epoch, VisionTS could further improve the forecasting and achieve state-of-the-art performance in most cases. Extensive experiments reveal intrinsic similarities between images and real-world time series, suggesting that visual models may offer a "free lunch" for TSF and highlight the potential for future cross-modality research. Our code is publicly available at https://github.com/Keytoyze/VisionTS.	v3: a... v3: add GIFT-EVAL results
FLOWTS: Time Series Generation via Rectified Flow	2025-02-04	Show Diffusion-based models have significant achievements in time series generation but suffer from inefficient computation: solving high-dimensional ODEs/SDEs via iterative numerical solvers demands hundreds to thousands of drift function evaluations per sample, incurring prohibitive costs. To resolve this, we propose FlowTS, an ODE-based model that leverages rectified flow with straight-line transport in probability space. By learning geodesic paths between distributions, FlowTS achieves computational efficiency through exact linear trajectory simulation, accelerating training and generation while improving performances. We further introduce an adaptive sampling strategy inspired by the exploration-exploitation trade-off, balancing noise adaptation and precision. Notably, FlowTS enables seamless adaptation from unconditional to conditional generation without retraining, ensuring efficient real-world deployment. Also, to enhance generation authenticity, FlowTS integrates trend and seasonality decomposition, attention registers (for global context aggregation), and Rotary Position Embedding (RoPE) (for position information). For unconditional setting, extensive experiments demonstrate that FlowTS achieves state-of-the-art performance, with context FID scores of 0.019 and 0.011 on Stock and ETTh datasets (prev. best: 0.067, 0.061). For conditional setting, we have achieved superior performance in solar forecasting (MSE 213, prev. best: 375) and MuJoCo imputation tasks (MSE 7e-5, prev. best 2.7e-4). The code is available at https://github.com/UNITES-Lab/FlowTS.
Impact of Stricter Content Moderation on Parler's Users' Discourse	2025-02-04	Show Social media platforms employ various content moderation techniques to remove harmful, offensive, and hate speech content. The moderation level varies across platforms; even over time, it can evolve in a platform. For example, Parler, a fringe social media platform popular among conservative users, was known to have the least restrictive moderation policies, claiming to have open discussion spaces for their users. However, after linking the 2021 US Capitol Riots and the activity of some groups on Parler, such as QAnon and Proud Boys, on January 12, 2021, Parler was removed from the Apple and Google App Store and suspended from Amazon Cloud hosting service. Parler would have to modify their moderation policies to return to these online stores. After a month of downtime, Parler was back online with a new set of user guidelines, which reflected stricter content moderation, especially regarding the \emph{hate speech} policy. In this paper, we studied the moderation changes performed by Parler and their effect on the toxicity of its content. We collected a large longitudinal Parler dataset with 17M parleys from 432K active users from February 2021 to January 2022, after its return to the Internet and App Store. To the best of our knowledge, this is the first study investigating the effectiveness of content moderation techniques using data-driven approaches and also the first Parler dataset after its brief hiatus. Our quasi-experimental time series analysis indicates that after the change in Parler's moderation, the severe forms of toxicity (above a threshold of 0.5) immediately decreased and sustained. In contrast, the trend did not change for less severe threats and insults (a threshold between 0.5 - 0.7). Finally, we found an increase in the factuality of the news sites being shared, as well as a decrease in the number of conspiracy or pseudoscience sources being shared.	To ap... To appear at The Web Conference 2025 (WWW 2025), please cite accordingly
LAST SToP For Modeling Asynchronous Time Series	2025-02-04	Show We present a novel prompt design for Large Language Models (LLMs) tailored to Asynchronous Time Series. Unlike regular time series, which assume values at evenly spaced time points, asynchronous time series consist of timestamped events occurring at irregular intervals, each described in natural language. Our approach effectively utilizes the rich natural language of event descriptions, allowing LLMs to benefit from their broad world knowledge for reasoning across different domains and tasks. This allows us to extend the scope of asynchronous time series analysis beyond forecasting to include tasks like anomaly detection and data imputation. We further introduce Stochastic Soft Prompting, a novel prompt-tuning mechanism that significantly improves model performance, outperforming existing fine-tuning methods such as QLoRA. Through extensive experiments on real world datasets, we demonstrate that our approach achieves state-of-the-art performance across different tasks and datasets.
Applying non-negative matrix factorization with covariates to multivariate time series data as a vector autoregression model	2025-02-04	Show Non-negative matrix factorization (NMF) is a powerful technique for dimensionality reduction, but its application to time series data remains limited. This paper proposes a novel framework that integrates NMF with a vector autoregression (VAR) model to capture both latent structure and temporal dependencies in multivariate time series data. By representing the NMF coefficient matrix as a VAR model, the framework leverages the interpretability of NMF while incorporating the dynamic characteristics of time series data. This approach allows for the extraction of meaningful features and accurate predictions in time series data.	8 figures
How Deep is your Guess? A Fresh Perspective on Deep Learning for Medical Time-Series Imputation	2025-02-04	Show We present a comprehensive analysis of deep learning approaches for Electronic Health Record (EHR) time-series imputation, examining how architectural and framework biases combine to influence model performance. Our investigation reveals varying capabilities of deep imputers in capturing complex spatiotemporal dependencies within EHRs, and that model effectiveness depends on how its combined biases align with medical time-series characteristics. Our experimental evaluation challenges common assumptions about model complexity, demonstrating that larger models do not necessarily improve performance. Rather, carefully designed architectures can better capture the complex patterns inherent in clinical data. The study highlights the need for imputation approaches that prioritise clinically meaningful data reconstruction over statistical accuracy. Our experiments show imputation performance variations of up to 20% based on preprocessing and implementation choices, emphasising the need for standardised benchmarking methodologies. Finally, we identify critical gaps between current deep imputation methods and medical requirements, highlighting the importance of integrating clinical insights to achieve more reliable imputation approaches for healthcare applications.
Beyond Random Missingness: Clinically Rethinking for Healthcare Time Series Imputation	2025-02-03	Show This study investigates the impact of masking strategies on time series imputation models in healthcare settings. While current approaches predominantly rely on random masking for model evaluation, this practice fails to capture the structured nature of missing patterns in clinical data. Using the PhysioNet Challenge 2012 dataset, we analyse how different masking implementations affect both imputation accuracy and downstream clinical predictions across eleven imputation methods. Our results demonstrate that masking choices significantly influence model performance, while recurrent architectures show more consistent performance across strategies. Analysis of downstream mortality prediction reveals that imputation accuracy doesn't necessarily translate to optimal clinical prediction capabilities. Our findings emphasise the need for clinically-informed masking strategies that better reflect real-world missing patterns in healthcare data, suggesting current evaluation frameworks may need reconsideration for reliable clinical deployment.
FireCastNet: Earth-as-a-Graph for Seasonal Fire Prediction	2025-02-03	Show With climate change expected to exacerbate fire weather conditions, the accurate and timely anticipation of wildfires becomes increasingly crucial for disaster mitigation. In this study, we utilize SeasFire, a comprehensive global wildfire dataset with climate, vegetation, oceanic indices, and human-related variables, to enable seasonal wildfire forecasting with machine learning. For the predictive analysis, we present FireCastNet, a novel architecture which combines a 3D convolutional encoder with GraphCast, originally developed for global short-term weather forecasting using graph neural networks. FireCastNet is trained to capture the context leading to wildfires, at different spatial and temporal scales. Our investigation focuses on assessing the effectiveness of our model in predicting the presence of burned areas at varying forecasting time horizons globally, extending up to six months into the future, and on how different spatial or/and temporal context affects the performance. Our findings demonstrate the potential of deep learning models in seasonal fire forecasting; longer input time-series leads to more robust predictions, while integrating spatial information to capture wildfire spatio-temporal dynamics boosts performance. Finally, our results hint that in order to enhance performance at longer forecasting horizons, a larger receptive field spatially needs to be considered.
Position: Empowering Time Series Reasoning with Multimodal LLMs	2025-02-03	Show Understanding time series data is crucial for multiple real-world applications. While large language models (LLMs) show promise in time series tasks, current approaches often rely on numerical data alone, overlooking the multimodal nature of time-dependent information, such as textual descriptions, visual data, and audio signals. Moreover, these methods underutilize LLMs' reasoning capabilities, limiting the analysis to surface-level interpretations instead of deeper temporal and multimodal reasoning. In this position paper, we argue that multimodal LLMs (MLLMs) can enable more powerful and flexible reasoning for time series analysis, enhancing decision-making and real-world applications. We call on researchers and practitioners to leverage this potential by developing strategies that prioritize trust, interpretability, and robust reasoning in MLLMs. Lastly, we highlight key research directions, including novel reasoning paradigms, architectural innovations, and domain-specific applications, to advance time series reasoning with MLLMs.
Prithvi-EO-2.0: A Versatile Multi-Temporal Foundation Model for Earth Observation Applications	2025-02-03	Show This technical report presents Prithvi-EO-2.0, a new geospatial foundation model that offers significant improvements over its predecessor, Prithvi-EO-1.0. Trained on 4.2M global time series samples from NASA's Harmonized Landsat and Sentinel-2 data archive at 30m resolution, the new 300M and 600M parameter models incorporate temporal and location embeddings for enhanced performance across various geospatial tasks. Through extensive benchmarking with GEO-Bench, the 600M version outperforms the previous Prithvi-EO model by 8% across a range of tasks. It also outperforms six other geospatial foundation models when benchmarked on remote sensing tasks from different domains and resolutions (i.e. from 0.1m to 15m). The results demonstrate the versatility of the model in both classical earth observation and high-resolution applications. Early involvement of end-users and subject matter experts (SMEs) are among the key factors that contributed to the project's success. In particular, SME involvement allowed for constant feedback on model and dataset design, as well as successful customization for diverse SME-led applications in disaster response, land use and crop mapping, and ecosystem dynamics monitoring. Prithvi-EO-2.0 is available on Hugging Face and IBM terratorch, with additional resources on GitHub. The project exemplifies the Trusted Open Science approach embraced by all involved organizations.
Stream-level flow matching with Gaussian processes	2025-02-03	Show Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). Conditional flow matching (CFM) exploits the fact that the marginal vector field of a CNF can be learned by fitting least-squares regression to the conditional vector field specified given one or both ends of the flow path. In this paper, we extend the CFM algorithm by defining conditional probability paths along streams'', instances of latent stochastic paths that connect data pairs of source and target, which are modeled with Gaussian process (GP) distributions. The unique distributional properties of GPs help preserve the simulation-free" nature of CFM training. We show that this generalization of the CFM can effectively reduce the variance in the estimated marginal vector field at a moderate computational cost, thereby improving the quality of the generated samples under common metrics. Additionally, adopting the GP on the streams allows for flexibly linking multiple correlated training data points (e.g., time series). We empirically validate our claim through both simulations and applications to image and neural time series data.
Interpreting Outliers in Time Series Data through Decoding Autoencoder	2025-02-03	Show Outlier detection is a crucial analytical tool in various fields. In critical systems like manufacturing, malfunctioning outlier detection can be costly and safety-critical. Therefore, there is a significant need for explainable artificial intelligence (XAI) when deploying opaque models in such environments. This study focuses on manufacturing time series data from a German automotive supply industry. We utilize autoencoders to compress the entire time series and then apply anomaly detection techniques to its latent features. For outlier interpretation, we (i) adopt widely used XAI techniques to the autoencoder's encoder. Additionally, (ii) we propose AEE, Aggregated Explanatory Ensemble, a novel approach that fuses explanations of multiple XAI techniques into a single, more expressive interpretation. For evaluation of explanations, (iii) we propose a technique to measure the quality of encoder explanations quantitatively. Furthermore, we qualitatively assess the effectiveness of outlier explanations with domain expertise.	14 pa... 14 pages, 8 figures, accepted at TempXAI @ ECML-PKDD, published in CEUR Workshop Proceedings, Vol. 3761. https://ceur-ws.org/Vol-3761/paper3.pdf
Impacts of Climate Change on Mortality: An extrapolation of temperature effects based on time series data in France	2025-02-03	Show Most contemporary mortality models rely on extrapolating trends or past events. However, population dynamics will be significantly impacted by climate change, notably the influence of temperatures on mortality. In this paper, we introduce a novel approach to incorporate temperature effects on projected mortality using a multi-population mortality model. This method combines a stochastic mortality model with a climate epidemiology model, predicting mortality variations due to daily temperature fluctuations, be it excesses or insufficiencies. The significance of this approach lies in its ability to disrupt mortality projections by utilizing temperature forecasts from climate models and to assess the impact of this unaccounted risk factor in conventional mortality models. We illustrate this proposed mortality model using French data stratified by gender, focusing on past temperatures and mortality. Utilizing climate model predictions across various IPCC scenarios, we investigate gains and loss in life expectancy linked to temperatures and the additional mortality induced by extreme heatwaves, and quantify them by assessing this new risk factor in prediction intervals. Furthermore, we analyze the geographical differences across the Metropolitan France.
Wasserstein multivariate auto-regressive models for modeling distributional time series	2025-02-03	Show This paper is focused on the statistical analysis of data consisting of a collection of multiple series of probability measures that are indexed by distinct time instants and supported over a bounded interval of the real line. By modeling these time-dependent probability measures as random objects in the Wasserstein space, we propose a new auto-regressive model for the statistical analysis of multivariate distributional time series. Using the theory of iterated random function systems, results on the existence, uniqueness and stationarity of the solution of such a model are provided. We also propose a consistent estimator for the auto-regressive coefficients of this model. Due to the simplex constraints that we impose on the model coefficients, the proposed estimator that is learned under these constraints, naturally has a sparse structure. The sparsity allows the application of the proposed model in learning a graph of temporal dependency from multivariate distributional time series. We explore the numerical performances of our estimation procedure using simulated data. To shed some light on the benefits of our approach for real data analysis, we also apply this methodology to two data sets, respectively made of observations from age distribution in different countries and those from the bike sharing network in Paris.
Regressions under Adverse Conditions	2025-02-03	Show We introduce a new regression method that relates the mean of an outcome variable to covariates, under the "adverse condition" that a distress variable falls in its tail. This allows to tailor classical mean regressions to adverse scenarios, which receive increasing interest in economics and finance, among many others. In the terminology of the systemic risk literature, our method can be interpreted as a regression for the Marginal Expected Shortfall. We propose a two-step procedure to estimate the new models, show consistency and asymptotic normality of the estimator, and propose feasible inference under weak conditions that allow for cross-sectional and time series applications. Simulations verify the accuracy of the asymptotic approximations of the two-step estimator. Two empirical applications show that our regressions under adverse conditions are a valuable tool in such diverse fields as the study of the relation between systemic risk and asset price bubbles, and dissecting macroeconomic growth vulnerabilities into individual components.
MIND: Modality-Informed Knowledge Distillation Framework for Multimodal Clinical Prediction Tasks	2025-02-03	Show Multimodal fusion leverages information across modalities to learn better feature representations with the goal of improving performance in fusion-based tasks. However, multimodal datasets, especially in medical settings, are typically smaller than their unimodal counterparts, which can impede the performance of multimodal models. Additionally, the increase in the number of modalities is often associated with an overall increase in the size of the multimodal network, which may be undesirable in medical use cases. Utilizing smaller unimodal encoders may lead to sub-optimal performance, particularly when dealing with high-dimensional clinical data. In this paper, we propose the Modality-INformed knowledge Distillation (MIND) framework, a multimodal model compression approach based on knowledge distillation that transfers knowledge from ensembles of pre-trained deep neural networks of varying sizes into a smaller multimodal student. The teacher models consist of unimodal networks, allowing the student to learn from diverse representations. MIND employs multi-head joint fusion models, as opposed to single-head models, enabling the use of unimodal encoders in the case of unimodal samples without requiring imputation or masking of absent modalities. As a result, MIND generates an optimized multimodal model, enhancing both multimodal and unimodal representations. It can also be leveraged to balance multimodal learning during training. We evaluate MIND on binary and multilabel clinical prediction tasks using time series data and chest X-ray images. Additionally, we assess the generalizability of the MIND framework on three non-medical multimodal multiclass datasets. Experimental results demonstrate that MIND enhances the performance of the smaller multimodal network across all five tasks, as well as various fusion methods and multimodal architectures, compared to state-of-the-art baselines.	Publi... Published in Transactions on Machine Learning Research (01/2025), https://openreview.net/forum?id=BhOJreYmur&noteId=ymnAhncuez
VarDrop: Enhancing Training Efficiency by Reducing Variate Redundancy in Periodic Time Series Forecasting	2025-02-03	Show Variate tokenization, which independently embeds each variate as separate tokens, has achieved remarkable improvements in multivariate time series forecasting. However, employing self-attention with variate tokens incurs a quadratic computational cost with respect to the number of variates, thus limiting its training efficiency for large-scale applications. To address this issue, we propose VarDrop, a simple yet efficient strategy that reduces the token usage by omitting redundant variate tokens during training. VarDrop adaptively excludes redundant tokens within a given batch, thereby reducing the number of tokens used for dot-product attention while preserving essential information. Specifically, we introduce k-dominant frequency hashing (k-DFH), which utilizes the ranked dominant frequencies in the frequency domain as a hash value to efficiently group variate tokens exhibiting similar periodic behaviors. Then, only representative tokens in each group are sampled through stratified sampling. By performing sparse attention with these selected tokens, the computational cost of scaled dot-product attention is significantly alleviated. Experiments conducted on public benchmark datasets demonstrate that VarDrop outperforms existing efficient baselines.
Deep Koopman-layered Model with Universal Property Based on Toeplitz Matrices	2025-02-03	Show We propose deep Koopman-layered models with learnable parameters in the form of Toeplitz matrices for analyzing the transition of the dynamics of time-series data. The proposed model has both theoretical solidness and flexibility. By virtue of the universal property of Toeplitz matrices and the reproducing property underlying the model, we can show its universality and generalization property. In addition, the flexibility of the proposed model enables the model to fit time-series data coming from nonautonomous dynamical systems. When training the model, we apply Krylov subspace methods for efficient computations. In this sense, the proposed model establishes a new connection between Koopman operators and numerical linear algebraic methods.
Statistical inference for high-dimensional spectral density matrix	2025-02-03	Show The spectral density matrix is a fundamental object of interest in time series analysis, and it encodes both contemporary and dynamic linear relationships between component processes of the multivariate system. In this paper we develop novel inference procedures for the spectral density matrix in the high-dimensional setting. Specifically, we introduce a new global testing procedure to test the nullity of the cross-spectral density for a given set of frequencies and across pairs of component indices. For the first time, both Gaussian approximation and parametric bootstrap methodologies are employed to conduct inference for a high-dimensional parameter formulated in the frequency domain, and new technical tools are developed to provide asymptotic guarantees of the size accuracy and power for global testing. We further propose a multiple testing procedure for simultaneously testing the nullity of the cross-spectral density at a given set of frequencies. The method is shown to control the false discovery rate. Both numerical simulations and a real data illustration demonstrate the usefulness of the proposed testing methods.
tidychangepoint: a unified framework for analyzing changepoint detection in univariate time series	2025-02-03	Show We present tidychangepoint, a new R package for changepoint detection analysis. Most R packages for segmenting univariate time series focus on providing one or two algorithms for changepoint detection that work with a small set of models and penalized objective functions, and all of them return a custom, nonstandard object type. This makes comparing results across various algorithms, models, and penalized objective functions unnecessarily difficult. tidychangepoint solves this problem by wrapping functions from a variety of existing packages and storing the results in a common S3 class called tidycpt. The package then provides functionality for easily extracting comparable numeric or graphical information from a tidycpt object, all in a tidyverse-compliant framework. tidychangepoint is versatile: it supports both deterministic algorithms like PELT (from changepoint), and also flexible, randomized, genetic algorithms (via GA) that -- via new functionality built into tidychangepoint -- can be used with any compliant model-fitting function and any penalized objective function. By bringing all of these disparate tools together in a cohesive fashion, tidychangepoint facilitates comparative analysis of changepoint detection algorithms and models.
Forecasting VIX using interpretable Kolmogorov-Arnold networks	2025-02-03	Show This paper presents the use of Kolmogorov-Arnold Networks (KANs) for forecasting the CBOE Volatility Index (VIX). Unlike traditional MLP-based neural networks that are often criticized for their black-box nature, KAN offers an interpretable approach via learnable spline-based activation functions and symbolification. Based on a parsimonious architecture with symbolic functions, KAN expresses a forecast of the VIX as a closed-form in terms of explanatory variables, and provide interpretable insights into key characteristics of the VIX, including mean reversion and the leverage effect. Through in-depth empirical analysis across multiple datasets and periods, we show that KANs achieve competitive forecasting performance while requiring significantly fewer parameters compared to MLP-based neural network models. Our findings demonstrate the capacity and potential of KAN as an interpretable financial time-series forecasting method.
Predictive Information Decomposition as a Tool to Quantify Emergent Dynamical Behaviors In Physiological Networks	2025-02-02	Show Objective: This work introduces a framework for multivariate time series analysis aimed at detecting and quantifying collective emerging behaviors in the dynamics of physiological networks. Methods: Given a network system mapped by a vector random process, we compute the predictive information (PI) between the present and past network states and dissect it into amounts quantifying the unique, redundant and synergistic information shared by the present of the network and the past of each unit. Emergence is then quantified as the prevalence of the synergistic over the redundant contribution. The framework is implemented in practice using vector autoregressive (VAR) models. Results: Validation in simulated VAR processes documents that emerging behaviors arise in networks where multiple causal interactions coexist with internal dynamics. The application to cardiovascular and respiratory networks mapping the beat-to-beat variability of heart rate, arterial pressure and respiration measured at rest and during postural stress reveals the presence of statistically significant net synergy, as well as its modulation with sympathetic nervous system activation. Conclusion: Causal emergence can be efficiently assessed decomposing the PI of network systems via VAR models applied to multivariate time series. This approach evidences the synergy/redundancy balance as a hallmark of integrated short-term autonomic control in cardiovascular and respiratory networks. Significance: Measures of causal emergence provide a practical tool to quantify the mechanisms of causal influence that determine the dynamic state of cardiovascular and neural network systems across distinct physiopathological conditions.
Parameter Estimation of State Space Models Using Particle Importance Sampling	2025-02-02	Show State-space models have been used in many applications, including econometrics, engineering, medical research, etc. The maximum likelihood estimation (MLE) of the static parameter of general state-space models is not straightforward because the likelihood function is intractable. It is popular to use the sequential Monte Carlo(SMC) method to perform gradient ascent optimisation in either offline or online fashion. One problem with existing online SMC methods for MLE is that the score estimators are inconsistent, i.e. the bias does not vanish with increasing particle size. In this paper, two SMC algorithms are proposed based on an importance sampling weight function to use each set of generated particles more efficiently. The first one is an offline algorithm that locally approximates the likelihood function using importance sampling, where the locality is adapted by the effective sample size (ESS). The second one is a semi-online algorithm that has a computational cost linear in the particle size and uses score estimators that are consistent. We study its consistency and asymptotic normality. Their computational superiority is illustrated in numerical studies for long time series.	Accep... Accepted by AISTATS2025
Error-quantified Conformal Inference for Time Series	2025-02-02	Show Uncertainty quantification in time series prediction is challenging due to the temporal dependence and distribution shift on sequential data. Conformal inference provides a pivotal and flexible instrument for assessing the uncertainty of machine learning models through prediction sets. Recently, a series of online conformal inference methods updated thresholds of prediction sets by performing online gradient descent on a sequence of quantile loss functions. A drawback of such methods is that they only use the information of revealed non-conformity scores via miscoverage indicators but ignore error quantification, namely the distance between the non-conformity score and the current threshold. To accurately leverage the dynamic of miscoverage error, we propose \textit{Error-quantified Conformal Inference} (ECI) by smoothing the quantile loss function. ECI introduces a continuous and adaptive feedback scale with the miscoverage error, rather than simple binary feedback in existing methods. We establish a long-term coverage guarantee for ECI under arbitrary dependence and distribution shift. The extensive experimental results show that ECI can achieve valid miscoverage control and output tighter prediction sets than other baselines.	ICLR ... ICLR 2025 camera version
Sundial: A Family of Highly Capable Time Series Foundation Models	2025-02-02	Show We introduce Sundial, a family of native, flexible, and scalable time series foundation models. To predict the next-patch's distribution, we propose a TimeFlow Loss based on flow-matching, which facilitates native pre-training of Transformers on time series without discrete tokenization. Conditioned on arbitrary-length time series, our model is pre-trained without specifying any prior distribution and can generate multiple probable predictions, achieving flexibility in representation learning beyond using parametric densities. Towards time series foundation models, we leverage minimal but crucial adaptations of Transformers and curate TimeBench with 1 trillion time points, comprising mostly real-world datasets and synthetic data. By mitigating mode collapse through TimeFlow Loss, we pre-train a family of Sundial models on TimeBench, which exhibit unprecedented model capacity and generalization performance on zero-shot forecasting. In addition to presenting good scaling behavior, Sundial achieves new state-of-the-art on both point forecasting and probabilistic forecasting benchmarks. We believe that Sundial's pioneering generative paradigm will facilitate a wide variety of forecasting scenarios.
Role of Mixup in Topological Persistence Based Knowledge Distillation for Wearable Sensor Data	2025-02-02	Show The analysis of wearable sensor data has enabled many successes in several applications. To represent the high-sampling rate time-series with sufficient detail, the use of topological data analysis (TDA) has been considered, and it is found that TDA can complement other time-series features. Nonetheless, due to the large time consumption and high computational resource requirements of extracting topological features through TDA, it is difficult to deploy topological knowledge in various applications. To tackle this problem, knowledge distillation (KD) can be adopted, which is a technique facilitating model compression and transfer learning to generate a smaller model by transferring knowledge from a larger network. By leveraging multiple teachers in KD, both time-series and topological features can be transferred, and finally, a superior student using only time-series data is distilled. On the other hand, mixup has been popularly used as a robust data augmentation technique to enhance model performance during training. Mixup and KD employ similar learning strategies. In KD, the student model learns from the smoothed distribution generated by the teacher model, while mixup creates smoothed labels by blending two labels. Hence, this common smoothness serves as the connecting link that establishes a connection between these two methods. In this paper, we analyze the role of mixup in KD with time-series as well as topological persistence, employing multiple teachers. We present a comprehensive analysis of various methods in KD and mixup on wearable sensor data.	IEEE ... IEEE Sensors Journal (2024)
Online Generalized Method of Moments for Time Series	2025-02-02	Show Online learning has gained popularity in recent years due to the urgent need to analyse large-scale streaming data, which can be collected in perpetuity and serially dependent. This motivates us to develop the online generalized method of moments (OGMM), an explicitly updated estimation and inference framework in the time series setting. The OGMM inherits many properties of offline GMM, such as its broad applicability to many problems in econometrics and statistics, natural accommodation for over-identification, and achievement of semiparametric efficiency under temporal dependence. As an online method, the key gain relative to offline GMM is the vast improvement in time complexity and memory requirement. Building on the OGMM framework, we propose improved versions of online Sargan--Hansen and structural stability tests following recent work in econometrics and statistics. Through Monte Carlo simulations, we observe encouraging finite-sample performance in online instrumental variables regression, online over-identifying restrictions test, online quantile regression, and online anomaly detection. Interesting applications of OGMM to stochastic volatility modelling and inertial sensor calibration are presented to demonstrate the effectiveness of OGMM.	44 pa... 44 pages (26 main), 10 figures, 3 tables
TrojanTime: Backdoor Attacks on Time Series Classification	2025-02-02	Show Time Series Classification (TSC) is highly vulnerable to backdoor attacks, posing significant security threats. Existing methods primarily focus on data poisoning during the training phase, designing sophisticated triggers to improve stealthiness and attack success rate (ASR). However, in practical scenarios, attackers often face restrictions in accessing training data. Moreover, it is a challenge for the model to maintain generalization ability on clean test data while remaining vulnerable to poisoned inputs when data is inaccessible. To address these challenges, we propose TrojanTime, a novel two-step training algorithm. In the first stage, we generate a pseudo-dataset using an external arbitrary dataset through target adversarial attacks. The clean model is then continually trained on this pseudo-dataset and its poisoned version. To ensure generalization ability, the second stage employs a carefully designed training strategy, combining logits alignment and batch norm freezing. We evaluate TrojanTime using five types of triggers across four TSC architectures in UCR benchmark datasets from diverse domains. The results demonstrate the effectiveness of TrojanTime in executing backdoor attacks while maintaining clean accuracy. Finally, to mitigate this threat, we propose a defensive unlearning strategy that effectively reduces the ASR while preserving clean accuracy.	13 pa... 13 pages, 3 figures, 3 tables
Using Causality for Enhanced Prediction of Web Traffic Time Series	2025-02-02	Show Predicting web service traffic has significant social value, as it can be applied to various practical scenarios, including but not limited to dynamic resource scaling, load balancing, system anomaly detection, service-level agreement compliance, and fraud detection. Web service traffic is characterized by frequent and drastic fluctuations over time and are influenced by heterogeneous web user behaviors, making accurate prediction a challenging task. Previous research has extensively explored statistical approaches, and neural networks to mine features from preceding service traffic time series for prediction. However, these methods have largely overlooked the causal relationships between services. Drawing inspiration from causality in ecological systems, we empirically recognize the causal relationships between web services. To leverage these relationships for improved web service traffic prediction, we propose an effective neural network module, CCMPlus, designed to extract causal relationship features across services. This module can be seamlessly integrated with existing time series models to consistently enhance the performance of web service traffic predictions. We theoretically justify that the causal correlation matrix generated by the CCMPlus module captures causal relationships among services. Empirical results on real-world datasets from Microsoft Azure, Alibaba Group, and Ant Group confirm that our method surpasses state-of-the-art approaches in Mean Squared Error (MSE) and Mean Absolute Error (MAE) for predicting service traffic time series. These findings highlight the efficacy of leveraging causal relationships for improved predictions.	time ... time series, web service, web traffic, causality
FGATT: A Robust Framework for Wireless Data Imputation Using Fuzzy Graph Attention Networks and Transformer Encoders	2025-02-01	Show Missing data is a pervasive challenge in wireless networks and many other domains, often compromising the performance of machine learning and deep learning models. To address this, we propose a novel framework, FGATT, that combines the Fuzzy Graph Attention Network (FGAT) with the Transformer encoder to perform robust and accurate data imputation. FGAT leverages fuzzy rough sets and graph attention mechanisms to capture spatial dependencies dynamically, even in scenarios where predefined spatial information is unavailable. The Transformer encoder is employed to model temporal dependencies, utilizing its self-attention mechanism to focus on significant time-series patterns. A self-adaptive graph construction method is introduced to enable dynamic connectivity learning, ensuring the framework's applicability to a wide range of wireless datasets. Extensive experiments demonstrate that our approach outperforms state-of-the-art methods in imputation accuracy and robustness, particularly in scenarios with substantial missing data. The proposed model is well-suited for applications in wireless sensor networks and IoT environments, where data integrity is critical.	Accepted to ISMSI'25
Efficient Source-Free Time-Series Adaptation via Parameter Subspace Disentanglement	2025-02-01	Show In this paper, we propose a framework for efficient Source-Free Domain Adaptation (SFDA) in the context of time-series, focusing on enhancing both parameter efficiency and data-sample utilization. Our approach introduces an improved paradigm for source-model preparation and target-side adaptation, aiming to enhance training efficiency during target adaptation. Specifically, we reparameterize the source model's weights in a Tucker-style decomposed manner, factorizing the model into a compact form during the source model preparation phase. During target-side adaptation, only a subset of these decomposed factors is fine-tuned, leading to significant improvements in training efficiency. We demonstrate using PAC Bayesian analysis that this selective fine-tuning strategy implicitly regularizes the adaptation process by constraining the model's learning capacity. Furthermore, this re-parameterization reduces the overall model size and enhances inference efficiency, making the approach particularly well suited for resource-constrained devices. Additionally, we demonstrate that our framework is compatible with various SFDA methods and achieves significant computational efficiency, reducing the number of fine-tuned parameters and inference overhead in terms of MACs by over 90% while maintaining model performance.	Accep... Accepted at ICLR 2025
Binned Spectral Power Loss for Improved Prediction of Chaotic Systems	2025-02-01	Show Forecasting multiscale chaotic dynamical systems with deep learning remains a formidable challenge due to the spectral bias of neural networks, which hinders the accurate representation of fine-scale structures in long-term predictions. This issue is exacerbated when models are deployed autoregressively, leading to compounding errors and instability. In this work, we introduce a novel approach to mitigate the spectral bias which we call the Binned Spectral Power (BSP) Loss. The BSP loss is a frequency-domain loss function that adaptively weighs errors in predicting both larger and smaller scales of the dataset. Unlike traditional losses that focus on pointwise misfits, our BSP loss explicitly penalizes deviations in the energy distribution across different scales, promoting stable and physically consistent predictions. We demonstrate that the BSP loss mitigates the well-known problem of spectral bias in deep learning. We further validate our approach for the data-driven high-dimensional time-series forecasting of a range of benchmark chaotic systems which are typically intractable due to spectral bias. Our results demonstrate that the BSP loss significantly improves the stability and spectral accuracy of neural forecasting models without requiring architectural modifications. By directly targeting spectral consistency, our approach paves the way for more robust deep learning models for long-term forecasting of chaotic dynamical systems.
HyperbolicLR: Epoch insensitive learning rate scheduler	2025-02-01	Show This study proposes two novel learning rate schedulers -- Hyperbolic Learning Rate Scheduler (HyperbolicLR) and Exponential Hyperbolic Learning Rate Scheduler (ExpHyperbolicLR) -- to address the epoch sensitivity problem that often causes inconsistent learning curves in conventional methods. By leveraging the asymptotic behavior of hyperbolic curves, the proposed schedulers maintain more stable learning curves across varying epoch settings. Specifically, HyperbolicLR applies this property directly in the epoch-learning rate space, while ExpHyperbolicLR extends it to an exponential space. We first determine optimal hyperparameters for each scheduler on a small number of epochs, fix these hyperparameters, and then evaluate performance as the number of epochs increases. Experimental results on various deep learning tasks (e.g., image classification, time series forecasting, and operator learning) demonstrate that both HyperbolicLR and ExpHyperbolicLR achieve more consistent performance improvements than conventional schedulers as training duration grows. These findings suggest that our hyperbolic-based schedulers offer a more robust and efficient approach to deep network optimization, particularly in scenarios constrained by computational resources or time.	21 pages, 9 figures
Developing Cryptocurrency Trading Strategy Based on Autoencoder-CNN-GANs Algorithms	2025-02-01	Show This paper leverages machine learning algorithms to forecast and analyze financial time series. The process begins with a denoising autoencoder to filter out random noise fluctuations from the main contract price data. Then, one-dimensional convolution reduces the dimensionality of the filtered data and extracts key information. The filtered and dimensionality-reduced price data is fed into a GANs network, and its output serve as input of a fully connected network. Through cross-validation, a model is trained to capture features that precede large price fluctuations. The model predicts the likelihood and direction of significant price changes in real-time price sequences, placing trades at moments of high prediction accuracy. Empirical results demonstrate that using autoencoders and convolution to filter and denoise financial data, combined with GANs, achieves a certain level of predictive performance, validating the capabilities of machine learning algorithms to discover underlying patterns in financial sequences. Keywords - CNN;GANs; Cryptocurrency; Prediction.	The p... The paper was accepted by 2024 4th International Conference on Artificial Intelligence, Robotics, and Communication(ICAIRC 2024)
Learning to Fuse Temporal Proximity Networks: A Case Study in Chimpanzee Social Interactions	2025-02-01	Show How can we identify groups of primate individuals which could be conjectured to drive social structure? To address this question, one of us has collected a time series of data for social interactions between chimpanzees. Here we use a network representation, leading to the task of combining these data into a time series of a single weighted network per time stamp, where different proximities should be given different weights reflecting their relative importance. We optimize these proximity-type weights in a principled way, using an innovative loss function which rewards structural consistency across time. The approach is empirically validated by carefully designed synthetic data. Using statistical tests, we provide a way of identifying groups of individuals that stay related for a significant length of time. Applying the approach to the chimpanzee data set, we detect cliques in the animal social network time series, which can be validated by real-world intuition from prior research and qualitative observations by chimpanzee experts.
Constants of Motion for Conserved and Non-conserved Dynamics	2025-01-31	Show This paper begins with a dynamical model that was obtained by applying a machine learning technique (FJet) to time-series data; this dynamical model is then analyzed with Lie symmetry techniques to obtain constants of motion. This analysis is performed on both the conserved and non-conserved cases of the 1D and 2D harmonic oscillators. For the 1D oscillator, constants are found in the cases where the system is underdamped, overdamped, and critically damped. The novel existence of such a constant for a non-conserved model is interpreted as a manifestation of the conservation of energy of the {\em total} system (i.e., oscillator plus dissipative environment). For the 2D oscillator, constants are found for the isotropic and anisotropic cases, including when the frequencies are incommensurate; it is also generalized to arbitrary dimensions. In addition, a constant is identified which generalizes angular momentum for all ratios of the frequencies. The approach presented here can produce {\em multiple} constants of motion from a {\em single}, generic data set.	13 pa... 13 pages, 4 figures. (corrected typos, removed Fig4, renamed phi-bar to phi)

Trajectory

Title	Date	Abstract	Comment
Using Clarke Transform to Create a Framework on the Manifold: From Sampling via Trajectory Generation to Control	2025-02-07	Show We present a framework based on Clarke coordinates for spatial displacement-actuated continuum robots with an arbitrary number of joints. This framework consists of three modular components, i.e., a planner, trajectory generator, and controller defined on the manifold. All components are computationally efficient, compact, and branchless, and an encoder can be used to interface existing framework components that are not based on Clarke coordinates. We derive the relationship between the kinematic constraints in the joint space and on the manifold to generate smooth trajectories on the manifold. Furthermore, we establish the connection between the displacement constraint and parallel curves. To demonstrate its effectiveness, a demonstration in simulation for a displacement-actuated continuum robot with four segments is presented.	8 pag... 8 pages, 10 figures, and 1 table
3DTrajMaster: Mastering 3D Trajectory for Multi-Entity Motion in Video Generation	2025-02-07	Show This paper aims to manipulate multi-entity 3D motions in video generation. Previous methods on controllable video generation primarily leverage 2D control signals to manipulate object motions and have achieved remarkable synthesis results. However, 2D control signals are inherently limited in expressing the 3D nature of object motions. To overcome this problem, we introduce 3DTrajMaster, a robust controller that regulates multi-entity dynamics in 3D space, given user-desired 6DoF pose (location and rotation) sequences of entities. At the core of our approach is a plug-and-play 3D-motion grounded object injector that fuses multiple input entities with their respective 3D trajectories through a gated self-attention mechanism. In addition, we exploit an injector architecture to preserve the video diffusion prior, which is crucial for generalization ability. To mitigate video quality degradation, we introduce a domain adaptor during training and employ an annealed sampling strategy during inference. To address the lack of suitable training data, we construct a 360-Motion Dataset, which first correlates collected 3D human and animal assets with GPT-generated trajectory and then captures their motion with 12 evenly-surround cameras on diverse 3D UE platforms. Extensive experiments show that 3DTrajMaster sets a new state-of-the-art in both accuracy and generalization for controlling multi-entity 3D motions. Project page: http://fuxiao0719.github.io/projects/3dtrajmaster	ICLR ... ICLR 2025. Project Page & Code & Data: http://fuxiao0719.github.io/projects/3dtrajmaster
On characterizing optimal learning trajectories in a class of learning problems	2025-02-06	Show In this brief paper, we provide a mathematical framework that exploits the relationship between the maximum principle and dynamic programming for characterizing optimal learning trajectories in a class of learning problem, which is related to point estimations for modeling of high-dimensional nonlinear functions. Here, such characterization for the optimal learning trajectories is associated with the solution of an optimal control problem for a weakly-controlled gradient system with small parameters, whose time-evolution is guided by a model training dataset and its perturbed version, while the optimization problem consists of a cost functional that summarizes how to gauge the quality/performance of the estimated model parameters at a certain fixed final time w.r.t. a model validating dataset. Moreover, using a successive Galerkin approximation method, we provide an algorithmic recipe how to construct the corresponding optimal learning trajectories leading to the optimal estimated model parameters for such a class of learning problem.	5 Pag... 5 Pages (A further extension of the paper: arXiv:2412.08772)
Harmonious Group Choreography with Trajectory-Controllable Diffusion	2025-02-06	Show Creating group choreography from music is crucial in cultural entertainment and virtual reality, with a focus on generating harmonious movements. Despite growing interest, recent approaches often struggle with two major challenges: multi-dancer collisions and single-dancer foot sliding. To address these challenges, we propose a Trajectory-Controllable Diffusion (TCDiff) framework, which leverages non-overlapping trajectories to ensure coherent and aesthetically pleasing dance movements. To mitigate collisions, we introduce a Dance-Trajectory Navigator that generates collision-free trajectories for multiple dancers, utilizing a distance-consistency loss to maintain optimal spacing. Furthermore, to reduce foot sliding, we present a footwork adaptor that adjusts trajectory displacement between frames, supported by a relative forward-kinematic loss to further reinforce the correlation between movements and trajectories. Experiments demonstrate our method's superiority.
M$^3$PC: Test-time Model Predictive Control for Pretrained Masked Trajectory Model	2025-02-06	Show Recent work in Offline Reinforcement Learning (RL) has shown that a unified Transformer trained under a masked auto-encoding objective can effectively capture the relationships between different modalities (e.g., states, actions, rewards) within given trajectory datasets. However, this information has not been fully exploited during the inference phase, where the agent needs to generate an optimal policy instead of just reconstructing masked components from unmasked ones. Given that a pretrained trajectory model can act as both a Policy Model and a World Model with appropriate mask patterns, we propose using Model Predictive Control (MPC) at test time to leverage the model's own predictive capability to guide its action selection. Empirical results on D4RL and RoboMimic show that our inference-phase MPC significantly improves the decision-making performance of a pretrained trajectory model without any additional parameter training. Furthermore, our framework can be adapted to Offline to Online (O2O) RL and Goal Reaching RL, resulting in more substantial performance gains when an additional online interaction budget is provided, and better generalization capabilities when different task targets are specified. Code is available: https://github.com/wkh923/m3pc.	ICLR 2025
Spatiotemporal Trajectory Tracking Method for Vehicles Incorporating Lead-Lag Judgement	2025-02-06	Show In the domain of intelligent transportation systems, especially within the context of autonomous vehicle control, the preemptive holistic collaborative system has been presented as a promising solution to bring a remarkable enhancement in traffic efficiency and a substantial reduction in the accident rate, demonstrating a great potential of development. In order to ensure this system operates as intended, accurate tracking of the spatiotemporal trajectory is of crucial significance. Moreover, minimizing the tracking error is a necessary step in this process. To this end, a novel lead-lag judgment mechanism is proposed. This mechanism precisely quantifies the longitudinal positional deviation between the vehicle and the target trajectory over time, then the deviation is corrected with a real - time acceleration compensation strategy, as a result, the accuracy and reliability of trajectory tracking are significantly enhanced. Real - vehicle experiments were conducted in a dedicated test field to validate the feasibility of this innovative approach empirically. Subsequently, the obtained tracking data was subsequent processed using the lead-lag judgment mechanism. In this step, we carefully analyzed the spatiotemporal error patterns between the vehicle and the target trajectory under different alignments and speeds. Finally, using real highway speed and alignment data, we conducted comprehensive spatiotemporal trajectory tracking simulations. Through experiments and simulations, tracking errors maintained in an acceptable range and reasonable spatiotemporal distance is given during the preemptive merging process on highway ramps. Overall, this study offers valuable insights for highway ramp emerging safety. Future work can expand on these findings.
Reduce Lap Time for Autonomous Racing with Curvature-Integrated MPCC Local Trajectory Planning Method	2025-02-06	Show The widespread application of autonomous driving technology has significantly advanced the field of autonomous racing. Model Predictive Contouring Control (MPCC) is a highly effective local trajectory planning method for autonomous racing. However, the traditional MPCC method struggles with racetracks that have significant curvature changes, limiting the performance of the vehicle during autonomous racing. To address this issue, we propose a curvature-integrated MPCC (CiMPCC) local trajectory planning method for autonomous racing. This method optimizes the velocity of the local trajectory based on the curvature of the racetrack centerline. The specific implementation involves mapping the curvature of the racetrack centerline to a reference velocity profile, which is then incorporated into the cost function for optimizing the velocity of the local trajectory. This reference velocity profile is created by normalizing and mapping the curvature of the racetrack centerline, thereby ensuring efficient and performance-oriented local trajectory planning in racetracks with significant curvature. The proposed CiMPCC method has been experimented on a self-built 1:10 scale F1TENTH racing vehicle deployed with ROS platform. The experimental results demonstrate that the proposed method achieves outstanding results on a challenging racetrack with sharp curvature, improving the overall lap time by 11.4%-12.5% compared to other autonomous racing trajectory planning methods. Our code is available at https://github.com/zhouhengli/CiMPCC.
Anytime Planning for End-Effector Trajectory Tracking	2025-02-05	Show End-effector trajectory tracking algorithms find joint motions that drive robot manipulators to track reference trajectories. In practical scenarios, anytime algorithms are preferred for their ability to quickly generate initial motions and continuously refine them over time. In this paper, we present an algorithmic framework that adapts common graph-based trajectory tracking algorithms to be anytime and enhances their efficiency and effectiveness. Our key insight is to identify guide paths that approximately track the reference trajectory and strategically bias sampling toward the guide paths. We demonstrate the effectiveness of the proposed framework by restructuring two existing graph-based trajectory tracking algorithms and evaluating the updated algorithms in three experiments.	Accep... Accepted by IEEE Robotics and Automation Letters (RAL)
Partially Observed Trajectory Inference using Optimal Transport and a Dynamics Prior	2025-02-05	Show Trajectory inference seeks to recover the temporal dynamics of a population from snapshots of its (uncoupled) temporal marginals, i.e. where observed particles are not tracked over time. Prior works addressed this challenging problem under a stochastic differential equation (SDE) model with a gradient-driven drift in the observed space, introducing a minimum entropy estimator relative to the Wiener measure and a practical grid-free mean-field Langevin (MFL) algorithm using Schr"odinger bridges. Motivated by the success of observable state space models in the traditional paired trajectory inference problem (e.g. target tracking), we extend the above framework to a class of latent SDEs in the form of observable state space models. In this setting, we use partial observations to infer trajectories in the latent space under a specified dynamics model (e.g. the constant velocity/acceleration models from target tracking). We introduce the PO-MFL algorithm to solve this latent trajectory inference problem and provide theoretical guarantees to the partially observed setting. Experiments validate the robustness of our method and the exponential convergence of the MFL dynamics, and demonstrate significant outperformance over the latent-free baseline in key scenarios.	ICLR 2025
Inverse Mixed Strategy Games with Generative Trajectory Models	2025-02-05	Show Game-theoretic models are effective tools for modeling multi-agent interactions, especially when robots need to coordinate with humans. However, applying these models requires inferring their specifications from observed behaviors -- a challenging task known as the inverse game problem. Existing inverse game approaches often struggle to account for behavioral uncertainty and measurement noise, and leverage both offline and online data. To address these limitations, we propose an inverse game method that integrates a generative trajectory model into a differentiable mixed-strategy game framework. By representing the mixed strategy with a conditional variational autoencoder (CVAE), our method can infer high-dimensional, multi-modal behavior distributions from noisy measurements while adapting in real-time to new observations. We extensively evaluate our method in a simulated navigation benchmark, where the observations are generated by an unknown game model. Despite the model mismatch, our method can infer Nash-optimal actions comparable to those of the ground-truth model and the oracle inverse game baseline, even in the presence of uncertain agent objectives and noisy measurements.	Accep... Accepted to ICRA 2025. 8 pages, 4 figures
Non-Asymptotic Analysis of Subspace Identification for Stochastic Systems Using Multiple Trajectories	2025-02-05	Show This paper is concerned with the analysis of identification errors for $n$-dimensional discrete-time Linear Time-Invariant (LTI) systems with $m$ outputs and no external inputs, using Subspace Identification Methods (SIM) with finite sample data. We provide non-asymptotic high-probability upper bounds for matrices $A,C$, the Kalman filter gain $K$, and the closed loop matrix $A-KC $, based on multiple sample trajectories, and further give the first non-asymptotic high-probability upper bounds for the system poles, which cover both (marginally) stable systems and unstable systems. We show that, with high probability, the non-asymptotic estimation errors of these matrices decay at a rate of at least $ \mathcal{O}(\sqrt{1/N}) $, while the estimation error of the system poles decays at a rate of at least $ \mathcal{O}(N^{-\frac{1}{2n}}) $, where $ N $ represents the number of sample trajectories. Furthermore, we prove that SIMs become ill-conditioned when the ratio $n/m$ is large, regardless of the system parameters. Numerical experiments are conducted to validate the non-asymptotic results and the ill-conditionedness of SIM.	23 pages, 7 figures
Mojito: Motion Trajectory and Intensity Control for Video Generation	2025-02-05	Show Recent advancements in diffusion models have shown great promise in producing high-quality video content. However, efficiently training video diffusion models capable of integrating directional guidance and controllable motion intensity remains a challenging and under-explored area. To tackle these challenges, this paper introduces Mojito, a diffusion model that incorporates both motion trajectory and intensity control for text-to-video generation. Specifically, Mojito features a Directional Motion Control (DMC) module that leverages cross-attention to efficiently direct the generated object's motion without training, alongside a Motion Intensity Modulator (MIM) that uses optical flow maps generated from videos to guide varying levels of motion intensity. Extensive experiments demonstrate Mojito's effectiveness in achieving precise trajectory and intensity control with high computational efficiency, generating motion patterns that closely match specified directions and intensities, providing realistic dynamics that align well with natural motion in real-world scenarios.
Particle Trajectory Representation Learning with Masked Point Modeling	2025-02-04	Show Effective self-supervised learning (SSL) techniques have been key to unlocking large datasets for representation learning. While many promising methods have been developed using online corpora and captioned photographs, their application to scientific domains, where data encodes highly specialized knowledge, remains in its early stages. We present a self-supervised masked modeling framework for 3D particle trajectory analysis in Time Projection Chambers (TPCs). These detectors produce globally sparse (<1% occupancy) but locally dense point clouds, capturing meter-scale particle trajectories at millimeter resolution. Starting with PointMAE, this work proposes volumetric tokenization to group sparse ionization points into resolution-agnostic patches, as well as an auxiliary energy infilling task to improve trajectory semantics. This approach -- which we call Point-based Liquid Argon Masked Autoencoder (PoLAr-MAE) -- achieves 99.4% track and 97.7% shower classification F-scores, matching that of supervised baselines without any labeled data. While the model learns rich particle trajectory representations, it struggles with sub-token phenomena like overlapping or short-lived particle trajectories. To support further research, we release PILArNet-M -- the largest open LArTPC dataset (1M+ events, 5.2B labeled points) -- to advance SSL in high energy physics (HEP). Project site: https://youngsm.com/polarmae/	24 pa... 24 pages, 15 figures. Project page at https://youngsm.com/polarmae/
CUQDS: Conformal Uncertainty Quantification under Distribution Shift for Trajectory Prediction	2025-02-04	Show Trajectory prediction models that can infer both finite future trajectories and their associated uncertainties of the target vehicles in an online setting (e.g., real-world application scenarios) is crucial for ensuring the safe and robust navigation and path planning of autonomous vehicle motion. However, the majority of existing trajectory prediction models have neither considered reducing the uncertainty as one objective during the training stage nor provided reliable uncertainty quantification during inference stage under potential distribution shift. Therefore, in this paper, we propose the Conformal Uncertainty Quantification under Distribution Shift framework, CUQDS, to quantify the uncertainty of the predicted trajectories of existing trajectory prediction models under potential data distribution shift, while considering improving the prediction accuracy of the models and reducing the estimated uncertainty during the training stage. Specifically, CUQDS includes 1) a learning-based Gaussian process regression module that models the output distribution of the base model (any existing trajectory prediction or time series forecasting neural networks) and reduces the estimated uncertainty by additional loss term, and 2) a statistical-based Conformal P control module to calibrate the estimated uncertainty from the Gaussian process regression module in an online setting under potential distribution shift between training and testing data.	9 pages, 2 figures
Trajectory Flow Matching with Applications to Clinical Time Series Modeling	2025-02-04	Show Modeling stochastic and irregularly sampled time series is a challenging problem found in a wide range of applications, especially in medicine. Neural stochastic differential equations (Neural SDEs) are an attractive modeling technique for this problem, which parameterize the drift and diffusion terms of an SDE with neural networks. However, current algorithms for training Neural SDEs require backpropagation through the SDE dynamics, greatly limiting their scalability and stability. To address this, we propose Trajectory Flow Matching (TFM), which trains a Neural SDE in a simulation-free manner, bypassing backpropagation through the dynamics. TFM leverages the flow matching technique from generative modeling to model time series. In this work we first establish necessary conditions for TFM to learn time series data. Next, we present a reparameterization trick which improves training stability. Finally, we adapt TFM to the clinical time series setting, demonstrating improved performance on three clinical time series datasets both in terms of absolute performance and uncertainty prediction.	NeurI... NeurIPS 2024 Spotlight
Unified Spatial-Temporal Edge-Enhanced Graph Networks for Pedestrian Trajectory Prediction	2025-02-04	Show Pedestrian trajectory prediction aims to forecast future movements based on historical paths. Spatial-temporal (ST) methods often separately model spatial interactions among pedestrians and temporal dependencies of individuals. They overlook the direct impacts of interactions among different pedestrians across various time steps (i.e., high-order cross-time interactions). This limits their ability to capture ST inter-dependencies and hinders prediction performance. To address these limitations, we propose UniEdge with three major designs. Firstly, we introduce a unified ST graph data structure that simplifies high-order cross-time interactions into first-order relationships, enabling the learning of ST inter-dependencies in a single step. This avoids the information loss caused by multi-step aggregation. Secondly, traditional GNNs focus on aggregating pedestrian node features, neglecting the propagation of implicit interaction patterns encoded in edge features. We propose the Edge-to-Edge-Node-to-Node Graph Convolution (E2E-N2N-GCN), a novel dual-graph network that jointly models explicit N2N social interactions among pedestrians and implicit E2E influence propagation across these interaction patterns. Finally, to overcome the limited receptive fields and challenges in capturing long-range dependencies of auto-regressive architectures, we introduce a transformer encoder-based predictor that enables global modeling of temporal correlation. UniEdge outperforms state-of-the-arts on multiple datasets, including ETH, UCY, and SDD.
Human-Aided Trajectory Planning for Automated Vehicles through Teleoperation and Arbitration Graphs	2025-02-04	Show Teleoperation enables remote human support of automated vehicles in scenarios where the automation is not able to find an appropriate solution. Remote assistance concepts, where operators provide discrete inputs to aid specific automation modules like planning, is gaining interest due to its reduced workload on the human remote operator and improved safety. However, these concepts are challenging to implement and maintain due to their deep integration and interaction with the automated driving system. In this paper, we propose a solution to facilitate the implementation of remote assistance concepts that intervene on planning level and extend the operational design domain of the vehicle at runtime. Using arbitration graphs, a modular decision-making framework, we integrate remote assistance into an existing automated driving system without modifying the original software components. Our simulative implementation demonstrates this approach in two use cases, allowing operators to adjust planner constraints and enable trajectory generation beyond nominal operational design domains.	7 pag... 7 pages, 8 figures, handed in for possible publication at IEEE IV 2025, video demonstration available at https://www.youtube.com/watch?v=fVSO-YOeGMk
One Diffusion Step to Real-World Super-Resolution via Flow Trajectory Distillation	2025-02-04	Show Diffusion models (DMs) have significantly advanced the development of real-world image super-resolution (Real-ISR), but the computational cost of multi-step diffusion models limits their application. One-step diffusion models generate high-quality images in a one sampling step, greatly reducing computational overhead and inference latency. However, most existing one-step diffusion methods are constrained by the performance of the teacher model, where poor teacher performance results in image artifacts. To address this limitation, we propose FluxSR, a novel one-step diffusion Real-ISR technique based on flow matching models. We use the state-of-the-art diffusion model FLUX.1-dev as both the teacher model and the base model. First, we introduce Flow Trajectory Distillation (FTD) to distill a multi-step flow matching model into a one-step Real-ISR. Second, to improve image realism and address high-frequency artifact issues in generated images, we propose TV-LPIPS as a perceptual loss and introduce Attention Diversification Loss (ADL) as a regularization term to reduce token similarity in transformer, thereby eliminating high-frequency artifacts. Comprehensive experiments demonstrate that our method outperforms existing one-step diffusion-based Real-ISR methods. The code and model will be released at https://github.com/JianzeLi-114/FluxSR.
Enhancing Generalization via Sharpness-Aware Trajectory Matching for Dataset Condensation	2025-02-03	Show Dataset condensation aims to synthesize datasets with a few representative samples that can effectively represent the original datasets. This enables efficient training and produces models with performance close to those trained on the original sets. Most existing dataset condensation methods conduct dataset learning under the bilevel (inner- and outer-loop) based optimization. However, the preceding methods perform with limited dataset generalization due to the notoriously complicated loss landscape and expensive time-space complexity of the inner-loop unrolling of bilevel optimization. These issues deteriorate when the datasets are learned via matching the trajectories of networks trained on the real and synthetic datasets with a long horizon inner-loop. To address these issues, we introduce Sharpness-Aware Trajectory Matching (SATM), which enhances the generalization capability of learned synthetic datasets by optimising the sharpness of the loss landscape and objective simultaneously. Moreover, our approach is coupled with an efficient hypergradient approximation that is mathematically well-supported and straightforward to implement along with controllable computational overhead. Empirical evaluations of SATM demonstrate its effectiveness across various applications, including in-domain benchmarks and out-of-domain settings. Moreover, its easy-to-implement properties afford flexibility, allowing it to integrate with other advanced sharpness-aware minimizers. Our code will be released.
Rule-Based Error Detection and Correction to Operationalize Movement Trajectory Classification	2025-02-03	Show Classification of movement trajectories has many applications in transportation and is a key component for large-scale movement trajectory generation and anomaly detection which has key safety applications in the aftermath of a disaster or other external shock. However, the current state-of-the-art (SOTA) are based on supervised deep learning - which leads to challenges when the distribution of trajectories changes due to such a shock. We provide a neuro-symbolic rule-based framework to conduct error correction and detection of these models to integrate into our movement trajectory platform. We provide a suite of experiments on several recent SOTA models where we show highly accurate error detection, the ability to improve accuracy with a changing test distribution, and accuracy improvement for the base use case in addition to a suite of theoretical properties that informed algorithm development. Specifically, we show an F1 scores for predicting errors of up to 0.984, significant performance increase for out-of distribution accuracy (8.51% improvement over SOTA for zero-shot accuracy), and accuracy improvement over the SOTA model.
Trajectory World Models for Heterogeneous Environments	2025-02-03	Show Heterogeneity in sensors and actuators across environments poses a significant challenge to building large-scale pre-trained world models on top of this low-dimensional sensor information. In this work, we explore pre-training world models for heterogeneous environments by addressing key transfer barriers in both data diversity and model flexibility. We introduce UniTraj, a unified dataset comprising over one million trajectories from 80 environments, designed to scale data while preserving critical diversity. Additionally, we propose TrajWorld, a novel architecture capable of flexibly handling varying sensor and actuator information and capturing environment dynamics in-context. Pre-training TrajWorld on UniTraj demonstrates significant improvements in transition prediction and achieves a new state-of-the-art for off-policy evaluation. To the best of our knowledge, this work, for the first time, demonstrates the transfer benefits of world models across heterogeneous and complex control environments.
Trajectory Map-Matching in Urban Road Networks Based on RSS Measurements	2025-02-03	Show This paper proposes an RSS-based approach to reconstruct vehicle trajectories within a road network, enforcing signal propagation rules and vehicle mobility constraints to mitigate the impact of RSS noise and sparsity. The key challenge lies in leveraging latent spatiotemporal correlations within RSS data while navigating complex road networks. To address this, we develop a Hidden Markov Model (HMM)-based RSS embedding (HRE) technique that employs alternating optimization to infer vehicle trajectories from RSS measurements. This model captures spatiotemporal dependencies while a road graph ensures network compliance. Additionally, we introduce a maximum speed-constrained rough trajectory estimation (MSR) method to guide the optimization process, enabling rapid convergence to a favorable local solution.
Resilient UAV Trajectory Planning via Few-Shot Meta-Offline Reinforcement Learning	2025-02-03	Show Reinforcement learning (RL) has been a promising essence in future 5G-beyond and 6G systems. Its main advantage lies in its robust model-free decision-making in complex and large-dimension wireless environments. However, most existing RL frameworks rely on online interaction with the environment, which might not be feasible due to safety and cost concerns. Another problem with online RL is the lack of scalability of the designed algorithm with dynamic or new environments. This work proposes a novel, resilient, few-shot meta-offline RL algorithm combining offline RL using conservative Q-learning (CQL) and meta-learning using model-agnostic meta-learning (MAML). The proposed algorithm can train RL models using static offline datasets without any online interaction with the environments. In addition, with the aid of MAML, the proposed model can be scaled up to new unseen environments. We showcase the proposed algorithm for optimizing an unmanned aerial vehicle (UAV) 's trajectory and scheduling policy to minimize the age-of-information (AoI) and transmission power of limited-power devices. Numerical results show that the proposed few-shot meta-offline RL algorithm converges faster than baseline schemes, such as deep Q-networks and CQL. In addition, it is the only algorithm that can achieve optimal joint AoI and transmission power using an offline dataset with few shots of data points and is resilient to network failures due to unprecedented environmental changes.
Learning to Learn Weight Generation via Trajectory Diffusion	2025-02-03	Show Diffusion-based algorithms have emerged as promising techniques for weight generation, particularly in scenarios like multi-task learning that require frequent weight updates. However, existing solutions suffer from limited cross-task transferability. In addition, they only utilize optimal weights as training samples, ignoring the value of other weights in the optimization process. To address these issues, we propose Lt-Di, which integrates the diffusion algorithm with meta-learning to generate weights for unseen tasks. Furthermore, we extend the vanilla diffusion algorithm into a trajectory diffusion algorithm to utilize other weights along the optimization trajectory. Trajectory diffusion decomposes the entire diffusion chain into multiple shorter ones, improving training and inference efficiency. We analyze the convergence properties of the weight generation paradigm and improve convergence efficiency without additional time overhead. Our experiments demonstrate Lt-Di's higher accuracy while reducing computational overhead across various tasks, including zero-shot and few-shot learning, multi-domain generalization, and large-scale language model fine-tuning.Our code is released at https://github.com/tuantuange/Lt-Di.
GTG: Generalizable Trajectory Generation Model for Urban Mobility	2025-02-03	Show Trajectory data mining is crucial for smart city management. However, collecting large-scale trajectory datasets is challenging due to factors such as commercial conflicts and privacy regulations. Therefore, we urgently need trajectory generation techniques to address this issue. Existing trajectory generation methods rely on the global road network structure of cities. When the road network structure changes, these methods are often not transferable to other cities. In fact, there exist invariant mobility patterns between different cities: 1) People prefer paths with the minimal travel cost; 2) The travel cost of roads has an invariant relationship with the topological features of the road network. Based on the above insight, this paper proposes a Generalizable Trajectory Generation model (GTG). The model consists of three parts: 1) Extracting city-invariant road representation based on Space Syntax method; 2) Cross-city travel cost prediction through disentangled adversarial training; 3) Travel preference learning by shortest path search and preference update. By learning invariant movement patterns, the model is capable of generating trajectories in new cities. Experiments on three datasets demonstrates that our model significantly outperforms existing models in terms of generalization ability.	12 pages, 5 figures
Traffic expertise meets residual RL: Knowledge-informed model-based residual reinforcement learning for CAV trajectory control	2025-02-03	Show Model-based reinforcement learning (RL) is anticipated to exhibit higher sample efficiency compared to model-free RL by utilizing a virtual environment model. However, it is challenging to obtain sufficiently accurate representations of the environmental dynamics due to uncertainties in complex systems and environments. An inaccurate environment model may degrade the sample efficiency and performance of model-based RL. Furthermore, while model-based RL can improve sample efficiency, it often still requires substantial training time to learn from scratch, potentially limiting its advantages over model-free approaches. To address these challenges, this paper introduces a knowledge-informed model-based residual reinforcement learning framework aimed at enhancing learning efficiency by infusing established expert knowledge into the learning process and avoiding the issue of beginning from zero. Our approach integrates traffic expert knowledge into a virtual environment model, employing the Intelligent Driver Model (IDM) for basic dynamics and neural networks for residual dynamics, thus ensuring adaptability to complex scenarios. We propose a novel strategy that combines traditional control methods with residual RL, facilitating efficient learning and policy optimization without the need to learn from scratch. The proposed approach is applied to CAV trajectory control tasks for the dissipation of stop-and-go waves in mixed traffic flow. Experimental results demonstrate that our proposed approach enables the CAV agent to achieve superior performance in trajectory control compared to the baseline agents in terms of sample efficiency, traffic flow smoothness and traffic mobility. The source code and supplementary materials are available at: https://zihaosheng.github.io/traffic-expertise-RL/.	Accep... Accepted by Communications in Transportation Research
Robust Trajectory Generation and Control for Quadrotor Motion Planning with Field-of-View Control Barrier Certification	2025-02-03	Show Many approaches to multi-robot coordination are susceptible to failure due to communication loss and uncertainty in estimation. We present a real-time communication-free distributed algorithm for navigating robots to their desired goals certified by control barrier functions, that model and control the onboard sensing behavior to keep neighbors in the limited field of view for position estimation. The approach is robust to temporary tracking loss and directly synthesizes control in real time to stabilize visual contact through control Lyapunov-barrier functions. The main contributions of this paper are a continuous-time robust trajectory generation and control method certified by control barrier functions for distributed multi-robot systems and a discrete optimization procedure, namely, MPC-CBF, to approximate the certified controller. In addition, we propose a linear surrogate of high-order control barrier function constraints and use sequential quadratic programming to solve MPC-CBF efficiently. We demonstrate results in simulation with 10 robots and physical experiments with 2 custom-built UAVs. To the best of our knowledge, this work is the first of its kind to generate a robust continuous-time trajectory and controller concurrently, certified by control barrier functions utilizing piecewise splines.	13 pa... 13 pages, 10 figures, submitted to RSS 2025
Enhancing Offline Reinforcement Learning with Curriculum Learning-Based Trajectory Valuation	2025-02-02	Show The success of deep reinforcement learning (DRL) relies on the availability and quality of training data, often requiring extensive interactions with specific environments. In many real-world scenarios, where data collection is costly and risky, offline reinforcement learning (RL) offers a solution by utilizing data collected by domain experts and searching for a batch-constrained optimal policy. This approach is further augmented by incorporating external data sources, expanding the range and diversity of data collection possibilities. However, existing offline RL methods often struggle with challenges posed by non-matching data from these external sources. In this work, we specifically address the problem of source-target domain mismatch in scenarios involving mixed datasets, characterized by a predominance of source data generated from random or suboptimal policies and a limited amount of target data generated from higher-quality policies. To tackle this problem, we introduce Transition Scoring (TS), a novel method that assigns scores to transitions based on their similarity to the target domain, and propose Curriculum Learning-Based Trajectory Valuation (CLTV), which effectively leverages these transition scores to identify and prioritize high-quality trajectories through a curriculum learning approach. Our extensive experiments across various offline RL methods and MuJoCo environments, complemented by rigorous theoretical analysis, demonstrate that CLTV enhances the overall performance and transferability of policies learned by offline RL algorithms.	Accep... Accepted at AAMAS 2025
Trajectory Planning and Control for Differentially Flat Fixed-Wing Aerial Systems	2025-02-01	Show Efficient real-time trajectory planning and control for fixed-wing unmanned aerial vehicles is challenging due to their non-holonomic nature, complex dynamics, and the additional uncertainties introduced by unknown aerodynamic effects. In this paper, we present a fast and efficient real-time trajectory planning and control approach for fixed-wing unmanned aerial vehicles, leveraging the differential flatness property of fixed-wing aircraft in coordinated flight conditions to generate dynamically feasible trajectories. The approach provides the ability to continuously replan trajectories, which we show is useful to dynamically account for the curvature constraint as the aircraft advances along its path. Extensive simulations and real-world experiments validate our approach, showcasing its effectiveness in generating trajectories even in challenging conditions for small FW such as wind disturbances.	Approved at Icra 25
xTED: Cross-Domain Adaptation via Diffusion-Based Trajectory Editing	2025-02-01	Show Reusing pre-collected data from different domains is an appealing solution for decision-making tasks, especially when data in the target domain are limited. Existing cross-domain policy transfer methods mostly aim at learning domain correspondences or corrections to facilitate policy learning, such as learning task/domain-specific discriminators, representations, or policies. This design philosophy often results in heavy model architectures or task/domain-specific modeling, lacking flexibility. This reality makes us wonder: can we directly bridge the domain gaps universally at the data level, instead of relying on complex downstream cross-domain policy transfer procedures? In this study, we propose the Cross-Domain Trajectory EDiting (xTED) framework that employs a specially designed diffusion model for cross-domain trajectory adaptation. Our proposed model architecture effectively captures the intricate dependencies among states, actions, and rewards, as well as the dynamics patterns within target data. Edited by adding noises and denoising with the pre-trained diffusion model, source domain trajectories can be transformed to align with target domain properties while preserving original semantic information. This process effectively corrects underlying domain gaps, enhancing state realism and dynamics reliability in source data, and allowing flexible integration with various single-domain and cross-domain downstream policy learning methods. Despite its simplicity, xTED demonstrates superior performance in extensive simulation and real-robot experiments.	xTED ... xTED offers a novel, generic, flexible, simple and effective paradigm that casts cross-domain policy adaptation as a data pre-processing problem
K Nearest Neighbor-Guided Trajectory Similarity Learning	2025-02-01	Show Trajectory similarity is fundamental to many spatio-temporal data mining applications. Recent studies propose deep learning models to approximate conventional trajectory similarity measures, exploiting their fast inference time once trained. Although efficient inference has been reported, challenges remain in similarity approximation accuracy due to difficulties in trajectory granularity modeling and in exploiting similarity signals in the training data. To fill this gap, we propose TSMini, a highly effective trajectory similarity model with a sub-view modeling mechanism capable of learning multi-granularity trajectory patterns and a k nearest neighbor-based loss that guides TSMini to learn not only absolute similarity values between trajectories but also their relative similarity ranks. Together, these two innovations enable highly accurate trajectory similarity approximation. Experiments show that TSMini can outperform the state-of-the-art models by 22% in accuracy on average when learning trajectory similarity measures.
Trajectory Optimization Under Stochastic Dynamics Leveraging Maximum Mean Discrepancy	2025-01-31	Show This paper addresses sampling-based trajectory optimization for risk-aware navigation under stochastic dynamics. Typically such approaches operate by computing $\tilde{N}$ perturbed rollouts around the nominal dynamics to estimate the collision risk associated with a sequence of control commands. We consider a setting where it is expensive to estimate risk using perturbed rollouts, for example, due to expensive collision-checks. We put forward two key contributions. First, we develop an algorithm that distills the statistical information from a larger set of rollouts to a reduced-set with sample size $N&lt;&lt;\tilde{N}$. Consequently, we estimate collision risk using just $N$ rollouts instead of $\tilde{N}$. Second, we formulate a novel surrogate for the collision risk that can leverage the distilled statistical information contained in the reduced-set. We formalize both algorithmic contributions using distribution embedding in Reproducing Kernel Hilbert Space (RKHS) and Maximum Mean Discrepancy (MMD). We perform extensive benchmarking to demonstrate that our MMD-based approach leads to safer trajectories at low sample regime than existing baselines using Conditional Value-at Risk (CVaR) based collision risk estimate.	https... https://github.com/Basant1861/MPC-MMD
Best Policy Learning from Trajectory Preference Feedback	2025-01-31	Show We address the problem of best policy identification in preference-based reinforcement learning (PbRL), where learning occurs from noisy binary preferences over trajectory pairs rather than explicit numerical rewards. This approach is useful for post-training optimization of generative AI models during multi-turn user interactions, where preference feedback is more robust than handcrafted reward models. In this setting, learning is driven by both an offline preference dataset -- collected from a rater of unknown 'competence' -- and online data collected with pure exploration. Since offline datasets may exhibit out-of-distribution (OOD) biases, principled online data collection is necessary. To address this, we propose Posterior Sampling for Preference Learning ($\mathsf{PSPL}$), a novel algorithm inspired by Top-Two Thompson Sampling, that maintains independent posteriors over the true reward model and transition dynamics. We provide the first theoretical guarantees for PbRL in this setting, establishing an upper bound on the simple Bayesian regret of $\mathsf{PSPL}$. Since the exact algorithm can be computationally impractical, we also provide an approximate version that outperforms existing baselines.
Can Optimization Trajectories Explain Multi-Task Transfer?	2025-01-30	Show Despite the widespread adoption of multi-task training in deep learning, little is understood about how multi-task learning (MTL) affects generalization. Prior work has conjectured that the negative effects of MTL are due to optimization challenges that arise during training, and many optimization methods have been proposed to improve multi-task performance. However, recent work has shown that these methods fail to consistently improve multi-task generalization. In this work, we seek to improve our understanding of these failures by empirically studying how MTL impacts the optimization of tasks, and whether this impact can explain the effects of MTL on generalization. We show that MTL results in a generalization gap (a gap in generalization at comparable training loss) between single-task and multi-task trajectories early into training. However, we find that factors of the optimization trajectory previously proposed to explain generalization gaps in single-task settings cannot explain the generalization gaps between single-task and multi-task models. Moreover, we show that the amount of gradient conflict between tasks is correlated with negative effects to task optimization, but is not predictive of generalization. Our work sheds light on the underlying causes for failures in MTL and, importantly, raises questions about the role of general purpose multi-task optimization algorithms.	13 pa... 13 pages; Published in TMLR
Realtime Limb Trajectory Optimization for Humanoid Running Through Centroidal Angular Momentum Dynamics	2025-01-30	Show One of the essential aspects of humanoid robot running is determining the limb-swinging trajectories. During the flight phases, where the ground reaction forces are not available for regulation, the limb swinging trajectories are significant for the stability of the next stance phase. Due to the conservation of angular momentum, improper leg and arm swinging results in highly tilted and unsustainable body configurations at the next stance phase landing. In such cases, the robotic system fails to maintain locomotion independent of the stability of the center of mass trajectories. This problem is more apparent for fast and high flight time trajectories. This paper proposes a real-time nonlinear limb trajectory optimization problem for humanoid running. The optimization problem is tested on two different humanoid robot models, and the generated trajectories are verified using a running algorithm for both robots in a simulation environment.	This ... This paper has been accepted for publication at the IEEE International Conference on Robotics and Automation (ICRA), Atlanta 2025. v2: - A Github link to the proposed optimization tool is added. - There are no changes in the method and results
Impedance Trajectory Analysis during Power Swing for Grid-Forming Inverter with Different Current Limiters	2025-01-30	Show Grid-forming (GFM) inverter-based resources (IBRs) are capable of emulating the external characteristics of synchronous generators (SGs) through the careful design of the control loops. However, the current limiter in the control loops of the GFM IBR poses challenges to the effectiveness of power swing detection functions designed for SG-based systems. Among various current limiting strategies, current saturation algorithms (CSAs), widely employed for their strict current limiting capability, are the focus of this paper. The paper presents a theoretical analysis of the conditions for entering and exiting the current saturation mode of the GFM IBR under three CSAs. Furthermore, the corresponding impedance trajectories observed by the distance relay on the GFM IBR side are investigated. The analysis results reveal that the unique impedance trajectories under these CSAs markedly differ from those associated with SGs. Moreover, it is demonstrated that the conventional power swing detection scheme may lose functionality due to the rapid movement of the trajectory or its failure to pass through the detection zones. Conclusions are validated through simulations in MATLAB/Simulink.
Online Trajectory Replanner for Dynamically Grasping Irregular Objects	2025-01-29	Show This paper presents a new trajectory replanner for grasping irregular objects. Unlike conventional grasping tasks where the object's geometry is assumed simple, we aim to achieve a "dynamic grasp" of the irregular objects, which requires continuous adjustment during the grasping process. To effectively handle irregular objects, we propose a trajectory optimization framework that comprises two phases. Firstly, in a specified time limit of 10s, initial offline trajectories are computed for a seamless motion from an initial configuration of the robot to grasp the object and deliver it to a pre-defined target location. Secondly, fast online trajectory optimization is implemented to update robot trajectories in real-time within 100 ms. This helps to mitigate pose estimation errors from the vision system. To account for model inaccuracies, disturbances, and other non-modeled effects, trajectory tracking controllers for both the robot and the gripper are implemented to execute the optimal trajectories from the proposed framework. The intensive experimental results effectively demonstrate the performance of our trajectory planning framework in both simulation and real-world scenarios.	7 pag... 7 pages. Accepted to ICRA 2025
A New Perspective to Fish Trajectory Imputation: A Methodology for Spatiotemporal Modeling of Acoustically Tagged Fish Data	2025-01-29	Show The focus of this paper is a key component of a methodology for understanding, interpolating, and predicting fish movement patterns based on spatiotemporal data recorded by spatially static acoustic receivers. Unlike GPS trackers which emit satellite signals from the animal's location, acoustic receivers are akin to stationary motion sensors that record movements within their detection range. Thus, for periods of time, fish may be far from the receivers, resulting in the absence of observations. The lack of information on the fish's location for extended time periods poses challenges to the understanding of fish movement patterns, and hence, the identification of proper statistical inference frameworks for modeling the trajectories. As the initial step in our methodology, in this paper, we devise and implement a simulation-based imputation strategy that relies on both Markov chain and random-walk principles to enhance our dataset over time. This methodology will be generalizable and applicable to all fish species with similar migration patterns or data with similar structures due to the use of static acoustic receivers.
Large Language Models for Single-Step and Multi-Step Flight Trajectory Prediction	2025-01-29	Show Flight trajectory prediction is a critical time series task in aviation. While deep learning methods have shown significant promise, the application of large language models (LLMs) to this domain remains underexplored. This study pioneers the use of LLMs for flight trajectory prediction by reframing it as a language modeling problem. Specifically, We extract features representing the aircraft's position and status from ADS-B flight data to construct a prompt-based dataset, where trajectory waypoints are converted into language tokens. The dataset is then employed to fine-tune LLMs, enabling them to learn complex spatiotemporal patterns for accurate predictions. Comprehensive experiments demonstrate that LLMs achieve notable performance improvements in both single-step and multi-step predictions compared to traditional methods, with LLaMA-3.1 model achieving the highest overall accuracy. However, the high inference latency of LLMs poses a challenge for real-time applications, underscoring the need for further research in this promising direction.	9 pages, 7 figures
Target-driven Self-Distillation for Partial Observed Trajectories Forecasting	2025-01-28	Show Accurate prediction of future trajectories of traffic agents is essential for ensuring safe autonomous driving. However, partially observed trajectories can significantly degrade the performance of even state-of-the-art models. Previous approaches often rely on knowledge distillation to transfer features from fully observed trajectories to partially observed ones. This involves firstly training a fully observed model and then using a distillation process to create the final model. While effective, they require multi-stage training, making the training process very expensive. Moreover, knowledge distillation can lead to a performance degradation of the model. In this paper, we introduce a Target-driven Self-Distillation method (TSD) for motion forecasting. Our method leverages predicted accurate targets to guide the model in making predictions under partial observation conditions. By employing self-distillation, the model learns from the feature distributions of both fully observed and partially observed trajectories during a single end-to-end training process. This enhances the model's ability to predict motion accurately in both fully observed and partially observed scenarios. We evaluate our method on multiple datasets and state-of-the-art motion forecasting models. Extensive experimental results demonstrate that our approach achieves significant performance improvements in both settings. To facilitate further research, we will release our code and model checkpoints.
Hierarchical Trajectory (Re)Planning for a Large Scale Swarm	2025-01-28	Show We consider the trajectory replanning problem for a large-scale swarm in a cluttered environment. Our path planner replans for robots by utilizing a hierarchical approach, dividing the workspace, and computing collision-free paths for robots within each cell in parallel. Distributed trajectory optimization generates a deadlock-free trajectory for efficient execution and maintains the control feasibility even when the optimization fails. Our hierarchical approach combines the benefits of both centralized and decentralized methods, achieving a high task success rate while providing real-time replanning capability. Compared to decentralized approaches, our approach effectively avoids deadlocks and collisions, significantly increasing the task success rate. We demonstrate the real-time performance of our algorithm with up to 142 robots in simulation, and a representative 24 physical Crazyflie nano-quadrotor experiment.	13 pa... 13 pages, 14 figures. arXiv admin note: substantial text overlap with arXiv:2407.02777
Toward Safe Integration of UAM in Terminal Airspace: UAM Route Feasibility Assessment using Probabilistic Aircraft Trajectory Prediction	2025-01-28	Show Integrating Urban Air Mobility (UAM) into airspace managed by Air Traffic Control (ATC) poses significant challenges, particularly in congested terminal environments. This study proposes a framework to assess the feasibility of UAM route integration using probabilistic aircraft trajectory prediction. By leveraging conditional Normalizing Flows, the framework predicts short-term trajectory distributions of conventional aircraft, enabling UAM vehicles to dynamically adjust speeds and maintain safe separations. The methodology was applied to airspace over Seoul metropolitan area, encompassing interactions between UAM and conventional traffic at multiple altitudes and lanes. The results reveal that different physical locations of lanes and routes experience varying interaction patterns and encounter dynamics. For instance, Lane 1 at lower altitudes (1,500 ft and 2,000 ft) exhibited minimal interactions with conventional aircraft, resulting in the largest separations and the most stable delay proportions. In contrast, Lane 4 near the airport experienced more frequent and complex interactions due to its proximity to departing traffic. The limited trajectory data for departing aircraft in this region occasionally led to tighter separations and increased operational challenges. This study underscores the potential of predictive modeling in facilitating UAM integration while highlighting critical trade-offs between safety and efficiency. The findings contribute to refining airspace management strategies and offer insights for scaling UAM operations in complex urban environments.	10 pages, 7 figures
Beyond In-Distribution Performance: A Cross-Dataset Study of Trajectory Prediction Robustness	2025-01-27	Show We study the Out-of-Distribution (OoD) generalization ability of three SotA trajectory prediction models with comparable In-Distribution (ID) performance but different model designs. We investigate the influence of inductive bias, size of training data and data augmentation strategy by training the models on Argoverse 2 (A2) and testing on Waymo Open Motion (WO) and vice versa. We find that the smallest model with highest inductive bias exhibits the best OoD generalization across different augmentation strategies when trained on the smaller A2 dataset and tested on the large WO dataset. In the converse setting, training all models on the larger WO dataset and testing on the smaller A2 dataset, we find that all models generalize poorly, even though the model with the highest inductive bias still exhibits the best generalization ability. We discuss possible reasons for this surprising finding and draw conclusions about the design and test of trajectory prediction models and benchmarks.	arXiv... arXiv admin note: text overlap with arXiv:2407.13431
Error-State LQR Formulation for Quadrotor UAV Trajectory Tracking	2025-01-27	Show This article presents an error-state Linear Quadratic Regulator (LQR) formulation for robust trajectory tracking in quadrotor Unmanned Aerial Vehicles (UAVs). The proposed approach leverages error-state dynamics and employs exponential coordinates to represent orientation errors, enabling a linearized system representation for real-time control. The control strategy integrates an LQR-based full-state feedback controller for trajectory tracking, combined with a cascaded bodyrate controller to handle actuator dynamics. Detailed derivations of the error-state dynamics, the linearization process, and the controller design are provided, highlighting the applicability of the method for precise and stable quadrotor control in dynamic environments.
TEA: Trajectory Encoding Augmentation for Robust and Transferable Policies in Offline Reinforcement Learning	2025-01-26	Show In this paper, we investigate offline reinforcement learning (RL) with the goal of training a single robust policy that generalizes effectively across environments with unseen dynamics. We propose a novel approach, Trajectory Encoding Augmentation (TEA), which extends the state space by integrating latent representations of environmental dynamics obtained from sequence encoders, such as AutoEncoders. Our findings show that incorporating these encodings with TEA improves the transferability of a single policy to novel environments with new dynamics, surpassing methods that rely solely on unmodified states. These results indicate that TEA captures critical, environment-specific characteristics, enabling RL agents to generalize effectively across dynamic conditions.	Accep... Accepted to ESANN 2025
Improving Out-of-Distribution Generalization of Trajectory Prediction for Autonomous Driving via Polynomial Representations	2025-01-25	Show Robustness against Out-of-Distribution (OoD) samples is a key performance indicator of a trajectory prediction model. However, the development and ranking of state-of-the-art (SotA) models are driven by their In-Distribution (ID) performance on individual competition datasets. We present an OoD testing protocol that homogenizes datasets and prediction tasks across two large-scale motion datasets. We introduce a novel prediction algorithm based on polynomial representations for agent trajectory and road geometry on both the input and output sides of the model. With a much smaller model size, training effort, and inference time, we reach near SotA performance for ID testing and significantly improve robustness in OoD testing. Within our OoD testing protocol, we further study two augmentation strategies of SotA models and their effects on model generalization. Highlighting the contrast between ID and OoD performance, we suggest adding OoD testing to the evaluation criteria of trajectory prediction models.
Towards Robust Spacecraft Trajectory Optimization via Transformers	2025-01-25	Show Future multi-spacecraft missions require robust autonomous trajectory optimization capabilities to ensure safe and efficient rendezvous operations. This capability hinges on solving non-convex optimal control problems in real-time, although traditional iterative methods such as sequential convex programming impose significant computational challenges. To mitigate this burden, the Autonomous Rendezvous Transformer (ART) introduced a generative model trained to provide near-optimal initial guesses. This approach provides convergence to better local optima (e.g., fuel optimality), improves feasibility rates, and results in faster convergence speed of optimization algorithms through warm-starting. This work extends the capabilities of ART to address robust chance-constrained optimal control problems. Specifically, ART is applied to challenging rendezvous scenarios in Low Earth Orbit (LEO), ensuring fault-tolerant behavior under uncertainty. Through extensive experimentation, the proposed warm-starting strategy is shown to consistently produce high-quality reference trajectories, achieving up to 30% cost improvement and 50% reduction in infeasible cases compared to conventional methods, demonstrating robust performance across multiple state representations. Additionally, a post hoc evaluation framework is proposed to assess the quality of generated trajectories and mitigate runtime failures, marking an initial step toward the reliable deployment of AI-driven solutions in safety-critical autonomous systems such as spacecraft.	Submi... Submitted to the IEEE Aerospace Conference 2025. 13 pages, 10 figures
Where Do You Go? Pedestrian Trajectory Prediction using Scene Features	2025-01-23	Show Accurate prediction of pedestrian trajectories is crucial for enhancing the safety of autonomous vehicles and reducing traffic fatalities involving pedestrians. While numerous studies have focused on modeling interactions among pedestrians to forecast their movements, the influence of environmental factors and scene-object placements has been comparatively underexplored. In this paper, we present a novel trajectory prediction model that integrates both pedestrian interactions and environmental context to improve prediction accuracy. Our approach captures spatial and temporal interactions among pedestrians within a sparse graph framework. To account for pedestrian-scene interactions, we employ advanced image enhancement and semantic segmentation techniques to extract detailed scene features. These scene and interaction features are then fused through a cross-attention mechanism, enabling the model to prioritize relevant environmental factors that influence pedestrian movements. Finally, a temporal convolutional network processes the fused features to predict future pedestrian trajectories. Experimental results demonstrate that our method significantly outperforms existing state-of-the-art approaches, achieving ADE and FDE values of 0.252 and 0.372 meters, respectively, underscoring the importance of incorporating both social interactions and environmental context in pedestrian trajectory prediction.	Accep... Accepted by 2024 International Conference on Intelligent Computing and its Emerging Applications
In-Trajectory Inverse Reinforcement Learning: Learn Incrementally Before An Ongoing Trajectory Terminates	2025-01-23	Show Inverse reinforcement learning (IRL) aims to learn a reward function and a corresponding policy that best fit the demonstrated trajectories of an expert. However, current IRL works cannot learn incrementally from an ongoing trajectory because they have to wait to collect at least one complete trajectory to learn. To bridge the gap, this paper considers the problem of learning a reward function and a corresponding policy while observing the initial state-action pair of an ongoing trajectory and keeping updating the learned reward and policy when new state-action pairs of the ongoing trajectory are observed. We formulate this problem as an online bi-level optimization problem where the upper level dynamically adjusts the learned reward according to the newly observed state-action pairs with the help of a meta-regularization term, and the lower level learns the corresponding policy. We propose a novel algorithm to solve this problem and guarantee that the algorithm achieves sub-linear local regret $O(\sqrt{T}+\log T+\sqrt{T}\log T)$. If the reward function is linear, we prove that the proposed algorithm achieves sub-linear regret $O(\log T)$. Experiments are used to validate the proposed algorithm.
Towards spiking analog hardware implementation of a trajectory interpolation mechanism for smooth closed-loop control of a spiking robot arm	2025-01-23	Show Neuromorphic engineering aims to incorporate the computational principles found in animal brains, into modern technological systems. Following this approach, in this work we propose a closed-loop neuromorphic control system for an event-based robotic arm. The proposed system consists of a shifted Winner-Take-All spiking network for interpolating a reference trajectory and a spiking comparator network responsible for controlling the flow continuity of the trajectory, which is fed back to the actual position of the robot. The comparator model is based on a differential position comparison neural network, which governs the execution of the next trajectory points to close the control loop between both components of the system. To evaluate the system, we implemented and deployed the model on a mixed-signal analog-digital neuromorphic platform, the DYNAP-SE2, to facilitate integration and communication with the ED-Scorbot robotic arm platform. Experimental results on one joint of the robot validate the use of this architecture and pave the way for future neuro-inspired control of the entire robot.	5 pag... 5 pages, 7 figures, conference, ISCAS 2025, accepted for publication, Spiking Neural Network
Knowledge-Informed Multi-Agent Trajectory Prediction at Signalized Intersections for Infrastructure-to-Everything	2025-01-23	Show Multi-agent trajectory prediction at signalized intersections is crucial for developing efficient intelligent transportation systems and safe autonomous driving systems. Due to the complexity of intersection scenarios and the limitations of single-vehicle perception, the performance of vehicle-centric prediction methods has reached a plateau. Furthermore, most works underutilize critical intersection information, including traffic signals, and behavior patterns induced by road structures. Therefore, we propose a multi-agent trajectory prediction framework at signalized intersections dedicated to Infrastructure-to-Everything (I2XTraj). Our framework leverages dynamic graph attention to integrate knowledge from traffic signals and driving behaviors. A continuous signal-informed mechanism is proposed to adaptively process real-time traffic signals from infrastructure devices. Additionally, leveraging the prior knowledge of the intersection topology, we propose a driving strategy awareness mechanism to model the joint distribution of goal intentions and maneuvers. To the best of our knowledge, I2XTraj represents the first multi-agent trajectory prediction framework explicitly designed for infrastructure deployment, supplying subscribable prediction services to all vehicles at intersections. I2XTraj demonstrates state-of-the-art performance on both the Vehicle-to-Infrastructure dataset V2X-Seq and the aerial-view dataset SinD for signalized intersections. Quantitative evaluations show that our approach outperforms existing methods by more than 30% in both multi-agent and single-agent scenarios.
Zero-Shot Trajectory Planning for Signal Temporal Logic Tasks	2025-01-23	Show Signal Temporal Logic (STL) is a powerful specification language for describing complex temporal behaviors of continuous signals, making it well-suited for high-level robotic task descriptions. However, generating executable plans for STL tasks is challenging, as it requires consideration of the coupling between the task specification and the system dynamics. Existing approaches either follow a model-based setting that explicitly requires knowledge of the system dynamics or adopt a task-oriented data-driven approach to learn plans for specific tasks. In this work, we investigate the problem of generating executable STL plans for systems whose dynamics are unknown a priori. We propose a new planning framework that uses only task-agnostic data during the offline training stage, enabling zero-shot generalization to new STL tasks. Our framework is hierarchical, involving: (i) decomposing the STL task into a set of progress and time constraints, (ii) searching for time-aware waypoints guided by task-agnostic data, and (iii) generating trajectories using a pre-trained safe diffusion model. Simulation results demonstrate the effectiveness of our method indeed in achieving zero-shot generalization to various STL tasks.	submitted
One Fits All: General Mobility Trajectory Modeling via Masked Conditional Diffusion	2025-01-23	Show Trajectory data play a crucial role in many applications, ranging from network optimization to urban planning. Existing studies on trajectory data are task-specific, and their applicability is limited to the specific tasks on which they have been trained, such as generation, recovery, or prediction. However, the potential of a unified model has not yet been fully explored in trajectory modeling. Although various trajectory tasks differ in inputs, outputs, objectives, and conditions, they share common mobility patterns. Based on these common patterns, we can construct a general framework that enables a single model to address different tasks. However, building a trajectory task-general framework faces two critical challenges: 1) the diversity in the formats of different tasks and 2) the complexity of the conditions imposed on different tasks. In this work, we propose a general trajectory modeling framework via masked conditional diffusion (named GenMove). Specifically, we utilize mask conditions to unify diverse formats. To adapt to complex conditions associated with different tasks, we utilize historical trajectory data to obtain contextual trajectory embeddings, which include rich contexts such as spatiotemporal characteristics and user preferences. Integrating the contextual trajectory embedding into diffusion models through a classifier-free guidance approach allows the model to flexibly adjust its outputs based on different conditions. Extensive experiments on mainstream tasks demonstrate that our model significantly outperforms state-of-the-art baselines, with the highest performance improvement exceeding 13% in generation tasks.
A Spatio-temporal Graph Network Allowing Incomplete Trajectory Input for Pedestrian Trajectory Prediction	2025-01-22	Show Pedestrian trajectory prediction is important in the research of mobile robot navigation in environments with pedestrians. Most pedestrian trajectory prediction algorithms require the input historical trajectories to be complete. If a pedestrian is unobservable in any frame in the past, then its historical trajectory become incomplete, the algorithm will not predict its future trajectory. To address this limitation, we propose the STGN-IT, a spatio-temporal graph network allowing incomplete trajectory input, which can predict the future trajectories of pedestrians with incomplete historical trajectories. STGN-IT uses the spatio-temporal graph with an additional encoding method to represent the historical trajectories and observation states of pedestrians. Moreover, STGN-IT introduces static obstacles in the environment that may affect the future trajectories as nodes to further improve the prediction accuracy. A clustering algorithm is also applied in the construction of spatio-temporal graphs. Experiments on public datasets show that STGN-IT outperforms state of the art algorithms on these metrics.
Trajectory tracking model-following control using Lyapunov redesign with output time-derivatives to compensate unmatched uncertainties	2025-01-22	Show We study trajectory tracking for flat nonlinear systems with unmatched uncertainties using the model-following control (MFC) architecture. We apply state feedback linearisation control for the process and propose a simplified implementation of the model control loop which results in a simple model in Brunovsky-form that represents the nominal feedback linearised dynamics of the nonlinear process. To compensate possibly unmatched model uncertainties, we employ Lyapunov redesign with numeric derivatives of the output. It turns out that for a special initialisation of the model, the MFC reduces to a single-loop control design. We illustrate our results by a numerical example.
Learning segmentation from point trajectories	2025-01-21	Show We consider the problem of segmenting objects in videos based on their motion and no other forms of supervision. Prior work has often approached this problem by using the principle of common fate, namely the fact that the motion of points that belong to the same object is strongly correlated. However, most authors have only considered instantaneous motion from optical flow. In this work, we present a way to train a segmentation network using long-term point trajectories as a supervisory signal to complement optical flow. The key difficulty is that long-term motion, unlike instantaneous motion, is difficult to model -- any parametric approximation is unlikely to capture complex motion patterns over long periods of time. We instead draw inspiration from subspace clustering approaches, proposing a loss function that seeks to group the trajectories into low-rank matrices where the motion of object points can be approximately explained as a linear combination of other point tracks. Our method outperforms the prior art on motion-based segmentation, which shows the utility of long-term motion and the effectiveness of our formulation.	NeurI... NeurIPS 2024 Spotlight. Project https://www.robots.ox.ac.uk/~vgg/research/lrtl/
Algorithm Selection with Probing Trajectories: Benchmarking the Choice of Classifier Model	2025-01-20	Show Recent approaches to training algorithm selectors in the black-box optimisation domain have advocated for the use of training data that is algorithm-centric in order to encapsulate information about how an algorithm performs on an instance, rather than relying on information derived from features of the instance itself. Probing-trajectories that consist of a sequence of objective performance per function evaluation obtained from a short run of an algorithm have recently shown particular promise in training accurate selectors. However, training models on this type of data requires an appropriately chosen classifier given the sequential nature of the data. There are currently no clear guidelines for choosing the most appropriate classifier for algorithm selection using time-series data from the plethora of models available. To address this, we conduct a large benchmark study using 17 different classifiers and three types of trajectory on a classification task using the BBOB benchmark suite using both leave-one-instance out and leave-one-problem out cross-validation. In contrast to previous studies using tabular data, we find that the choice of classifier has a significant impact, showing that feature-based and interval-based models are the best choices.	To ap... To appear in Applications of Evolutionary Computation 28th International Conference, EvoApplications 2025
Spatio-temporal characterisation of underwater noise through semantic trajectories	2025-01-19	Show Underwater noise pollution from human activities, particularly shipping, has been recognised as a serious threat to marine life. The sound generated by vessels can have various adverse effects on fish and aquatic ecosystems in general. In this setting, the estimation and analysis of the underwater noise produced by vessels is an important challenge for the preservation of the marine environment. In this paper we propose a model for the spatio-temporal characterisation of the underwater noise generated by vessels. The approach is based on the reconstruction of the vessels' trajectories from Automatic Identification System (AIS) data and on their deployment in a spatio-temporal database. Trajectories are enriched with semantic information like the acoustic characteristics of the vessels' engines or the activity performed by the vessels. We define a model for underwater noise propagation and use the trajectories' information to infer how noise propagates in the area of interest. We develop our approach for the case study of the fishery activities in the Northern Adriatic sea, an area of the Mediterranean sea which is well known to be highly exploited. We implement our approach using MobilityDB, an open source geospatial trajectory data management and analysis platform, which offers spatio-temporal operators and indexes improving the efficiency of our system. We use this platform to conduct various analyses of the underwater noise generated in the Northern Adriatic Sea, aiming at estimating the impact of fishing activities on underwater noise pollution and at demonstrating the flexibility and expressiveness of our approach.
TAME: Temporal Audio-based Mamba for Enhanced Drone Trajectory Estimation and Classification	2025-01-19	Show The increasing prevalence of compact UAVs has introduced significant risks to public safety, while traditional drone detection systems are often bulky and costly. To address these challenges, we present TAME, the Temporal Audio-based Mamba for Enhanced Drone Trajectory Estimation and Classification. This innovative anti-UAV detection model leverages a parallel selective state-space model to simultaneously capture and learn both the temporal and spectral features of audio, effectively analyzing propagation of sound. To further enhance temporal features, we introduce a Temporal Feature Enhancement Module, which integrates spectral features into temporal data using residual cross-attention. This enhanced temporal information is then employed for precise 3D trajectory estimation and classification. Our model sets a new standard of performance on the MMUAD benchmarks, demonstrating superior accuracy and effectiveness. The code and trained models are publicly available on GitHub \url{https://github.com/AmazingDay1/TAME}.	This ... This paper has been accepted for presentation at the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2025. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses
Audio Array-Based 3D UAV Trajectory Estimation with LiDAR Pseudo-Labeling	2025-01-19	Show As small unmanned aerial vehicles (UAVs) become increasingly prevalent, there is growing concern regarding their impact on public safety and privacy, highlighting the need for advanced tracking and trajectory estimation solutions. In response, this paper introduces a novel framework that utilizes audio array for 3D UAV trajectory estimation. Our approach incorporates a self-supervised learning model, starting with the conversion of audio data into mel-spectrograms, which are analyzed through an encoder to extract crucial temporal and spectral information. Simultaneously, UAV trajectories are estimated using LiDAR point clouds via unsupervised methods. These LiDAR-based estimations act as pseudo labels, enabling the training of an Audio Perception Network without requiring labeled data. In this architecture, the LiDAR-based system operates as the Teacher Network, guiding the Audio Perception Network, which serves as the Student Network. Once trained, the model can independently predict 3D trajectories using only audio signals, with no need for LiDAR data or external ground truth during deployment. To further enhance precision, we apply Gaussian Process modeling for improved spatiotemporal tracking. Our method delivers top-tier performance on the MMAUD dataset, establishing a new benchmark in trajectory estimation using self-supervised learning techniques without reliance on ground truth annotations.	Accepted for ICASSP
Risk-Informed Diffusion Transformer for Long-Tail Trajectory Prediction in the Crash Scenario	2025-01-18	Show Trajectory prediction methods have been widely applied in autonomous driving technologies. Although the overall performance accuracy of trajectory prediction is relatively high, the lack of trajectory data in critical scenarios in the training data leads to the long-tail phenomenon. Normally, the trajectories of the tail data are more critical and more difficult to predict and may include rare scenarios such as crashes. To solve this problem, we extracted the trajectory data from real-world crash scenarios, which contain more long-tail data. Meanwhile, based on the trajectory data in this scenario, we integrated graph-based risk information and diffusion with transformer and proposed the Risk-Informed Diffusion Transformer (RI-DiT) trajectory prediction method. Extensive experiments were conducted on trajectory data in the real-world crash scenario, and the results show that the algorithm we proposed has good performance. When predicting the data of the tail 10% (Top 10%), the minADE and minFDE indicators are 0.016/2.667 m. At the same time, we showed the trajectory conditions of different long-tail distributions. The distribution of trajectory data is closer to the tail, the less smooth the trajectory is. Through the trajectory data in real-world crash scenarios, Our work expands the methods to overcome the long-tail challenges in trajectory prediction. Our method, RI-DiT, integrates inverse time to collision (ITTC) and the feature of traffic flow, which can predict long-tail trajectories more accurately and improve the safety of autonomous driving systems.
Three-dimensional Trajectory Optimization for Quadrotor Tail-sitter UAVs: Traversing through Given Waypoints	2025-01-18	Show Given the evolving application scenarios of current fixed-wing unmanned aerial vehicles (UAVs), it is necessary for UAVs to possess agile and rapid 3-dimensional flight capabilities. Typically, the trajectory of a tail-sitter is generated separately for vertical and level flights. This limits the tail-sitter's ability to move in a 3-dimensional airspace and makes it difficult to establish a smooth transition between vertical and level flights. In the present work, a 3-dimensional trajectory optimization method is proposed for quadrotor tail-sitters. Especially, the differential dynamics constraints are eliminated when generating the trajectory of the tail-sitter by utilizing differential flatness method. Additionally, the temporal parameters of the trajectory are generated using the state-of-the-art trajectory generation method called MINCO (minimum control). Subsequently, we convert the speed constraint on the vehicle into a soft constraint by discretizing the trajectory in time. This increases the likelihood that the control input limits are satisfied and the trajectory is feasible. Then, we utilize a kind of model predictive control (MPC) method to track trajectories. Even if restricting the tail-sitter's motion to a 2-dimensional horizontal plane, the solutions still outperform those of the L1 Guidance Law and Dubins path.
Efficient and Safe Trajectory Planning for Autonomous Agricultural Vehicle Headland Turning in Cluttered Orchard Environments	2025-01-18	Show Autonomous agricultural vehicles (AAVs), including field robots and autonomous tractors, are becoming essential in modern farming by improving efficiency and reducing labor costs. A critical task in AAV operations is headland turning between crop rows. This task is challenging in orchards with limited headland space, irregular boundaries, operational constraints, and static obstacles. While traditional trajectory planning methods work well in arable farming, they often fail in cluttered orchard environments. This letter presents a novel trajectory planner that enhances the safety and efficiency of AAV headland maneuvers, leveraging advancements in autonomous driving. Our approach includes an efficient front-end algorithm and a high-performance back-end optimization. Applied to vehicles with various implements, it outperforms state-of-the-art methods in both standard and challenging orchard fields. This work bridges agricultural and autonomous driving technologies, facilitating a broader adoption of AAVs in complex orchards.
On Learning Informative Trajectory Embeddings for Imitation, Classification and Regression	2025-01-17	Show In real-world sequential decision making tasks like autonomous driving, robotics, and healthcare, learning from observed state-action trajectories is critical for tasks like imitation, classification, and clustering. For example, self-driving cars must replicate human driving behaviors, while robots and healthcare systems benefit from modeling decision sequences, whether or not they come from expert data. Existing trajectory encoding methods often focus on specific tasks or rely on reward signals, limiting their ability to generalize across domains and tasks. Inspired by the success of embedding models like CLIP and BERT in static domains, we propose a novel method for embedding state-action trajectories into a latent space that captures the skills and competencies in the dynamic underlying decision-making processes. This method operates without the need for reward labels, enabling better generalization across diverse domains and tasks. Our contributions are threefold: (1) We introduce a trajectory embedding approach that captures multiple abilities from state-action data. (2) The learned embeddings exhibit strong representational power across downstream tasks, including imitation, classification, clustering, and regression. (3) The embeddings demonstrate unique properties, such as controlling agent behaviors in IQ-Learn and an additive structure in the latent space. Experimental results confirm that our method outperforms traditional approaches, offering more flexible and powerful trajectory representations for various applications. Our code is available at https://github.com/Erasmo1015/vte.	AAMAS 2025
STPOTR: Simultaneous Human Trajectory and Pose Prediction Using a Non-Autoregressive Transformer for Robot Following Ahead	2025-01-17	Show In this paper, we develop a neural network model to predict future human motion from an observed human motion history. We propose a non-autoregressive transformer architecture to leverage its parallel nature for easier training and fast, accurate predictions at test time. The proposed architecture divides human motion prediction into two parts: 1) the human trajectory, which is the hip joint 3D position over time and 2) the human pose which is the all other joints 3D positions over time with respect to a fixed hip joint. We propose to make the two predictions simultaneously, as the shared representation can improve the model performance. Therefore, the model consists of two sets of encoders and decoders. First, a multi-head attention module applied to encoder outputs improves human trajectory. Second, another multi-head self-attention module applied to encoder outputs concatenated with decoder outputs facilitates learning of temporal dependencies. Our model is well-suited for robotic applications in terms of test accuracy and speed, and compares favorably with respect to state-of-the-art methods. We demonstrate the real-world applicability of our work via the Robot Follow-Ahead task, a challenging yet practical case study for our proposed model.
BILTS: A Bi-Invariant Similarity Measure for Robust Object Trajectory Recognition under Reference Frame Variations	2025-01-17	Show When similar object motions are performed in diverse contexts but are meant to be recognized under a single classification, these contextual variations act as disturbances that negatively affect accurate motion recognition. In this paper, we focus on contextual variations caused by reference frame variations. To robustly deal with these variations, similarity measures have been introduced that compare object motion trajectories in a context-invariant manner. However, most are highly sensitive to noise near singularities, where the measure is not uniquely defined, and lack bi-invariance (invariance to both world and body frame variations). To address these issues, we propose the novel \textit{Bi-Invariant Local Trajectory-Shape Similarity} (BILTS) measure. Compared to other measures, the BILTS measure uniquely offers bi-invariance, boundedness, and third-order shape identity. Aimed at practical implementations, we devised a discretized and regularized version of the BILTS measure which shows exceptional robustness to singularities. This is demonstrated through rigorous recognition experiments using multiple datasets. On average, BILTS attained the highest recognition ratio and least sensitivity to contextual variations compared to other invariant object motion similarity measures. We believe that the BILTS measure is a valuable tool for recognizing motions performed in diverse contexts and has potential in other applications, including the recognition, segmentation, and adaptation of both motion and force trajectories.	This ... This work has been submitted as a regular research paper for consideration in the Journal of Intelligent & Robotic Systems. The content in this preprint is identical to the version submitted for peer review, except for formatting differences required by the journal
ASTRA: A Scene-aware TRAnsformer-based model for trajectory prediction	2025-01-16	Show We present ASTRA (A} Scene-aware TRAnsformer-based model for trajectory prediction), a light-weight pedestrian trajectory forecasting model that integrates the scene context, spatial dynamics, social inter-agent interactions and temporal progressions for precise forecasting. We utilised a U-Net-based feature extractor, via its latent vector representation, to capture scene representations and a graph-aware transformer encoder for capturing social interactions. These components are integrated to learn an agent-scene aware embedding, enabling the model to learn spatial dynamics and forecast the future trajectory of pedestrians. The model is designed to produce both deterministic and stochastic outcomes, with the stochastic predictions being generated by incorporating a Conditional Variational Auto-Encoder (CVAE). ASTRA also proposes a simple yet effective weighted penalty loss function, which helps to yield predictions that outperform a wide array of state-of-the-art deterministic and generative models. ASTRA demonstrates an average improvement of 27%/10% in deterministic/stochastic settings on the ETH-UCY dataset, and 26% improvement on the PIE dataset, respectively, along with seven times fewer parameters than the existing state-of-the-art model (see Figure 1). Additionally, the model's versatility allows it to generalize across different perspectives, such as Bird's Eye View (BEV) and Ego-Vehicle View (EVV).
Real-Time Generation of Near-Minimum-Energy Trajectories via Constraint-Informed Residual Learning	2025-01-16	Show Industrial robotics demands significant energy to operate, making energy-reduction methodologies increasingly important. Strategies for planning minimum-energy trajectories typically involve solving nonlinear optimal control problems (OCPs), which rarely cope with real-time requirements. In this paper, we propose a paradigm for generating near minimum-energy trajectories for manipulators by learning from optimal solutions. Our paradigm leverages a residual learning approach, which embeds boundary conditions while focusing on learning only the adjustments needed to steer a standard solution to an optimal one. Compared to a computationally expensive OCP-based planner, our paradigm achieves 87.3% of the performance near the training dataset and 50.8% far from the dataset, while being two to three orders of magnitude faster.
Control Barrier Function-Based Safety Filters: Characterization of Undesired Equilibria, Unbounded Trajectories, and Limit Cycles	2025-01-16	Show This paper focuses on safety filters designed based on Control Barrier Functions (CBFs): these are modifications of a nominal stabilizing controller typically utilized in safety-critical control applications to render a given subset of states forward invariant. The paper investigates the dynamical properties of the closed-loop systems, with a focus on characterizing undesirable behaviors that may emerge due to the use of CBF-based filters. These undesirable behaviors include unbounded trajectories, limit cycles, and undesired equilibria, which can be locally stable and even form a continuum. Our analysis offer the following contributions: (i) conditions under which trajectories remain bounded and (ii) conditions under which limit cycles do not exist; (iii) we show that undesired equilibria can be characterized by solving an algebraic equation, and (iv) we provide examples that show that asymptotically stable undesired equilibria can exist for a large class of nominal controllers and design parameters of the safety filter (even for convex safe sets). Further, for the specific class of planar systems, (v) we provide explicit formulas for the total number of undesired equilibria and the proportion of saddle points and asymptotically stable equilibria, and (vi) in the case of linear planar systems, we present an exhaustive analysis of their global stability properties. Examples throughout the paper illustrate the results.
Estimation-Aware Trajectory Optimization with Set-Valued Measurement Uncertainties	2025-01-15	Show In this paper, we present an optimization-based framework for generating estimation-aware trajectories in scenarios where measurement (output) uncertainties are state-dependent and set-valued. The framework leverages the concept of regularity for set-valued output maps. Specifically, we demonstrate that, for output-regular maps, one can utilize a set-valued observability measure that is concave with respect to finite-horizon state trajectories. By maximizing this measure, optimized estimation-aware trajectories can be designed for a broad class of systems, including those with locally linearized dynamics. To illustrate the effectiveness of the proposed approach, we provide a representative example in the context of trajectory planning for vision-based estimation. We present an estimation-aware trajectory for an uncooperative target-tracking problem that uses a machine learning (ML)-based estimation module on an ego-satellite.	25 pages, 5 figures
MGF: Mixed Gaussian Flow for Diverse Trajectory Prediction	2025-01-15	Show To predict future trajectories, the normalizing flow with a standard Gaussian prior suffers from weak diversity. The ineffectiveness comes from the conflict between the fact of asymmetric and multi-modal distribution of likely outcomes and symmetric and single-modal original distribution and supervision losses. Instead, we propose constructing a mixed Gaussian prior for a normalizing flow model for trajectory prediction. The prior is constructed by analyzing the trajectory patterns in the training samples without requiring extra annotations while showing better expressiveness and being multi-modal and asymmetric. Besides diversity, it also provides better controllability for probabilistic trajectory generation. We name our method Mixed Gaussian Flow (MGF). It achieves state-of-the-art performance in the evaluation of both trajectory alignment and diversity on the popular UCY/ETH and SDD datasets. Code is available at https://github.com/mulplue/MGF.	Accep... Accepted by Neurips 2024. Code: https://github.com/mulplue/MGF
Low-Thrust Many-Revolution Trajectory Design Under Operational Uncertainties for DESTINY+ Mission	2025-01-15	Show DESTINY+ is a planned JAXA medium-class Epsilon mission from Earth to deep space using a low-thrust, many-revolution orbit. Such a trajectory design is a challenging problem not only for trajectory design but also for flight operations, and in particular, it is essential to evaluate the impact of operational uncertainties to ensure mission success. In this study, we design the low-thrust trajectory from Earth orbit to a lunar transfer orbit by differential dynamic programming using the Sundman transformation. The results of Monte Carlo simulations with operational uncertainties confirm that the spacecraft can be successfully guided to the lunar transfer orbit by using the feedback control law of differential dynamic programming in the angular domain.	Prese... Presented at 2023 AAS/AIAA Astrodynamics Specialist Conference, Big Sky, MT. Paper AAS23-222
Predicting 4D Hand Trajectory from Monocular Videos	2025-01-14	Show We present HaPTIC, an approach that infers coherent 4D hand trajectories from monocular videos. Current video-based hand pose reconstruction methods primarily focus on improving frame-wise 3D pose using adjacent frames rather than studying consistent 4D hand trajectories in space. Despite the additional temporal cues, they generally underperform compared to image-based methods due to the scarcity of annotated video data. To address these issues, we repurpose a state-of-the-art image-based transformer to take in multiple frames and directly predict a coherent trajectory. We introduce two types of lightweight attention layers: cross-view self-attention to fuse temporal information, and global cross-attention to bring in larger spatial context. Our method infers 4D hand trajectories similar to the ground truth while maintaining strong 2D reprojection alignment. We apply the method to both egocentric and allocentric videos. It significantly outperforms existing methods in global trajectory accuracy while being comparable to the state-of-the-art in single-image pose estimation. Project website: https://judyye.github.io/haptic-www
Pedestrian Trajectory Prediction Based on Social Interactions Learning With Random Weights	2025-01-13	Show Pedestrian trajectory prediction is a critical technology in the evolution of self-driving cars toward complete artificial intelligence. Over recent years, focusing on the trajectories of pedestrians to model their social interactions has surged with great interest in more accurate trajectory predictions. However, existing methods for modeling pedestrian social interactions rely on pre-defined rules, struggling to capture non-explicit social interactions. In this work, we propose a novel framework named DTGAN, which extends the application of Generative Adversarial Networks (GANs) to graph sequence data, with the primary objective of automatically capturing implicit social interactions and achieving precise predictions of pedestrian trajectory. DTGAN innovatively incorporates random weights within each graph to eliminate the need for pre-defined interaction rules. We further enhance the performance of DTGAN by exploring diverse task loss functions during adversarial training, which yields improvements of 16.7% and 39.3% on metrics ADE and FDE, respectively. The effectiveness and accuracy of our framework are verified on two public datasets. The experimental results show that our proposed DTGAN achieves superior performance and is well able to understand pedestrians' intentions.	13 pa... 13 pages,7 figures,Accepted to IEEE Transactions on Multimedia (TMM)
Computing Safety Margins of Parameterized Nonlinear Systems for Vulnerability Assessment via Trajectory Sensitivities	2025-01-13	Show Physical systems experience nonlinear disturbances which have the potential to disrupt desired behavior. For a particular disturbance, whether or not the system recovers from the disturbance to a desired stable equilibrium point depends on system parameter values, which are typically uncertain and time-varying. Therefore, to quantify proximity to vulnerability we define the safety margin to be the smallest change in parameter values from a nominal value such that the system will no longer be able to recover from the disturbance. Safety margins are valuable but challenging to compute as related methods, such as those for robust region of attraction estimation, are often either overly conservative or computationally intractable for high dimensional systems. Recently, we developed algorithms to compute safety margins efficiently and non-conservatively by exploiting the large sensitivity of the system trajectory near the region of attraction boundary to small perturbations. Although these algorithms have enjoyed empirical success, they lack theoretical guarantees that would ensure their generalizability. This work develops a novel characterization of safety margins in terms of trajectory sensitivities, and uses this to derive well-posedness and convergence guarantees for these algorithms, enabling their generalizability and successful application to a large class of nonlinear systems.	16 pages
Global Search for Optimal Low Thrust Spacecraft Trajectories using Diffusion Models and the Indirect Method	2025-01-13	Show Long time-duration low-thrust nonlinear optimal spacecraft trajectory global search is a computationally and time expensive problem characterized by clustering patterns in locally optimal solutions. During preliminary mission design, mission parameters are subject to frequent changes, necessitating that trajectory designers efficiently generate high-quality control solutions for these new scenarios. Generative machine learning models can be trained to learn how the solution structure varies with respect to a conditional parameter, thereby accelerating the global search for missions with updated parameters. In this work, state-of-the-art diffusion models are integrated with the indirect approach for trajectory optimization within a global search framework. This framework is tested on two low-thrust transfers of different complexity in the circular restricted three-body problem. By generating and analyzing a training data set, we develop mathematical relations and techniques to understand the complex structures in the costate domain of locally optimal solutions for these problems. A diffusion model is trained on this data and successfully accelerates the global search for both problems. The model predicts how the costate solution structure changes, based on the maximum spacecraft thrust magnitude. Warm-starting a numerical solver with diffusion model samples for the costates at the initial time increases the number of solutions generated per minute for problems with unseen thrust magnitudes by one to two orders of magnitude in comparison to samples from a uniform distribution and from an adjoint control transformation.
Efficient Estimation of Relaxed Model Parameters for Robust UAV Trajectory Optimization	2025-01-13	Show Online trajectory optimization and optimal control methods are crucial for enabling sustainable unmanned aerial vehicle (UAV) services, such as agriculture, environmental monitoring, and transportation, where available actuation and energy are limited. However, optimal controllers are highly sensitive to model mismatch, which can occur due to loaded equipment, packages to be delivered, or pre-existing variability in fundamental structural and thrust-related parameters. To circumvent this problem, optimal controllers can be paired with parameter estimators to improve their trajectory planning performance and perform adaptive control. However, UAV platforms are limited in terms of onboard processing power, oftentimes making nonlinear parameter estimation too computationally expensive to consider. To address these issues, we propose a relaxed, affine-in-parameters multirotor model along with an efficient optimal parameter estimator. We convexify the nominal Moving Horizon Parameter Estimation (MHPE) problem into a linear-quadratic form (LQ-MHPE) via an affine-in-parameter relaxation on the nonlinear dynamics, resulting in fast quadratic programs (QPs) that facilitate adaptive Model Predictve Control (MPC) in real time. We compare this approach to the equivalent nonlinear estimator in Monte Carlo simulations, demonstrating a decrease in average solve time and trajectory optimality cost by 98.2% and 23.9-56.2%, respectively.	8 pag... 8 pages, 5 figures, to be published in IEEE Sustech 2025
Snapshot: Towards Application-centered Models for Pedestrian Trajectory Prediction in Urban Traffic Environments	2025-01-09	Show This paper explores pedestrian trajectory prediction in urban traffic while focusing on both model accuracy and real-world applicability. While promising approaches exist, they often revolve around pedestrian datasets excluding traffic-related information, or resemble architectures that are either not real-time capable or robust. To address these limitations, we first introduce a dedicated benchmark based on Argoverse 2, specifically targeting pedestrians in traffic environments. Following this, we present Snapshot, a modular, feed-forward neural network that outperforms the current state of the art, reducing the Average Displacement Error (ADE) by 8.8% while utilizing significantly less information. Despite its agent-centric encoding scheme, Snapshot demonstrates scalability, real-time performance, and robustness to varying motion histories. Moreover, by integrating Snapshot into a modular autonomous driving software stack, we showcase its real-world applicability.	8 Pages, 9 Figures
Pitch Plane Trajectory Tracking Control for Sounding Rockets via Adaptive Feedback Linearization	2025-01-09	Show This paper proposes a pitch plane trajectory tacking control solution for suborbital launch vehicles relying on adaptive feedback linearization. Initially, the 2D dynamics and kinematics for a single-engine, thrust-vector-controlled sounding rocket are obtained for control design purposes. Then, an inner-outer control strategy, which simultaneously tackles attitude and position control, is adopted, with the inner-loop comprising the altitude and pitch control and the outer-loop addressing the horizontal (downrange) position control. Feedback linearization is used to cancel out the non-linearities in both the inner and outer dynamics. Making use of Lyapunov stability theory, an adaptation law, which provides online estimates on the inner-loop aerodynamic uncertainty, is jointly designed with the output tracking controller via adaptive backstepping, ensuring global reference tracking in the region where the feedback linearization is well-defined. The zero dynamics of the inner-stabilized system are then exploited to obtain the outerloop dynamics and derive a Linear Quadratic Regulator (LQR) with integral action, which can stabilize them as well as reject external disturbances. In the outermost loop, the estimate on the correspondent aerodynamic uncertainty is indirectly obtained by using the inner loop estimates together with known aerodynamics relations. The resulting inner-outer position control solution is proven to be asymptotically stable in the region of interest. Using a single-stage sounding rocket, propelled by a liquid engine, as reference vehicle, different mission scenarios are tested in a simulation environment to verify the adaptability of the proposed control strategy. The system is able to track the requested trajectories while rejecting external wind disturbances. Furthermore, the need to re-tune the control gains in between different mission scenarios is minimal to none.	Paper... Paper accepted to the IEEE Aerospace Conference 2025. Copyright: 979-8-3503-5597-0/25/$31.00 @2025 IEEE
Towards Generalizable Trajectory Prediction Using Dual-Level Representation Learning And Adaptive Prompting	2025-01-08	Show Existing vehicle trajectory prediction models struggle with generalizability, prediction uncertainties, and handling complex interactions. It is often due to limitations like complex architectures customized for a specific dataset and inefficient multimodal handling. We propose Perceiver with Register queries (PerReg+), a novel trajectory prediction framework that introduces: (1) Dual-Level Representation Learning via Self-Distillation (SD) and Masked Reconstruction (MR), capturing global context and fine-grained details. Additionally, our approach of reconstructing segmentlevel trajectories and lane segments from masked inputs with query drop, enables effective use of contextual information and improves generalization; (2) Enhanced Multimodality using register-based queries and pretraining, eliminating the need for clustering and suppression; and (3) Adaptive Prompt Tuning during fine-tuning, freezing the main architecture and optimizing a small number of prompts for efficient adaptation. PerReg+ sets a new state-of-the-art performance on nuScenes [1], Argoverse 2 [2], and Waymo Open Motion Dataset (WOMD) [3]. Remarkable, our pretrained model reduces the error by 6.8% on smaller datasets, and multi-dataset training enhances generalization. In cross-domain tests, PerReg+ reduces B-FDE by 11.8% compared to its non-pretrained variant.

Graph Neural Networks

Title	Date	Abstract	Comment
Predicting Steady-State Behavior in Complex Networks with Graph Neural Networks	2025-02-07	Show In complex systems, information propagation can be defined as diffused or delocalized, weakly localized, and strongly localized. This study investigates the application of graph neural network models to learn the behavior of a linear dynamical system on networks. A graph convolution and attention-based neural network framework has been developed to identify the steady-state behavior of the linear dynamical system. We reveal that our trained model distinguishes the different states with high accuracy. Furthermore, we have evaluated model performance with real-world data. In addition, to understand the explainability of our model, we provide an analytical derivation for the forward and backward propagation of our framework.	13 pages, 7 figures
Graph Contrastive Learning for Connectome Classification	2025-02-07	Show With recent advancements in non-invasive techniques for measuring brain activity, such as magnetic resonance imaging (MRI), the study of structural and functional brain networks through graph signal processing (GSP) has gained notable prominence. GSP stands as a key tool in unraveling the interplay between the brain's function and structure, enabling the analysis of graphs defined by the connections between regions of interest -- referred to as connectomes in this context. Our work represents a further step in this direction by exploring supervised contrastive learning methods within the realm of graph representation learning. The main objective of this approach is to generate subject-level (i.e., graph-level) vector representations that bring together subjects sharing the same label while separating those with different labels. These connectome embeddings are derived from a graph neural network Encoder-Decoder architecture, which jointly considers structural and functional connectivity. By leveraging data augmentation techniques, the proposed framework achieves state-of-the-art performance in a gender classification task using Human Connectome Project data. More broadly, our connectome-centric methodological advances support the promising prospect of using GSP to discover more about brain function, with potential impact to understanding heterogeneity in the neurodegeneration for precision medicine and diagnosis.	Submi... Submitted to EMBC '25
GCBF+: A Neural Graph Control Barrier Function Framework for Distributed Safe Multi-Agent Control	2025-02-07	Show Distributed, scalable, and safe control of large-scale multi-agent systems is a challenging problem. In this paper, we design a distributed framework for safe multi-agent control in large-scale environments with obstacles, where a large number of agents are required to maintain safety using only local information and reach their goal locations. We introduce a new class of certificates, termed graph control barrier function (GCBF), which are based on the well-established control barrier function theory for safety guarantees and utilize a graph structure for scalable and generalizable distributed control of MAS. We develop a novel theoretical framework to prove the safety of an arbitrary-sized MAS with a single GCBF. We propose a new training framework GCBF+ that uses graph neural networks to parameterize a candidate GCBF and a distributed control policy. The proposed framework is distributed and is capable of taking point clouds from LiDAR, instead of actual state information, for real-world robotic applications. We illustrate the efficacy of the proposed method through various hardware experiments on a swarm of drones with objectives ranging from exchanging positions to docking on a moving target without collision. Additionally, we perform extensive numerical experiments, where the number and density of agents, as well as the number of obstacles, increase. Empirical results show that in complex environments with agents with nonlinear dynamics (e.g., Crazyflie drones), GCBF+ outperforms the hand-crafted CBF-based method with the best performance by up to 20% for relatively small-scale MAS with up to 256 agents, and leading reinforcement learning (RL) methods by up to 40% for MAS with 1024 agents. Furthermore, the proposed method does not compromise on the performance, in terms of goal reaching, for achieving high safety rates, which is a common trade-off in RL-based methods.	20 pa... 20 pages, 15 figures; Accepted by IEEE Transactions on Robotics (T-RO)
Robust Graph Learning Against Adversarial Evasion Attacks via Prior-Free Diffusion-Based Structure Purification	2025-02-07	Show Adversarial evasion attacks pose significant threats to graph learning, with lines of studies that have improved the robustness of Graph Neural Networks (GNNs). However, existing works rely on priors about clean graphs or attacking strategies, which are often heuristic and inconsistent. To achieve robust graph learning over different types of evasion attacks and diverse datasets, we investigate this problem from a prior-free structure purification perspective. Specifically, we propose a novel Diffusion-based Structure Purification framework named DiffSP, which creatively incorporates the graph diffusion model to learn intrinsic distributions of clean graphs and purify the perturbed structures by removing adversaries under the direction of the captured predictive patterns without relying on priors. DiffSP is divided into the forward diffusion process and the reverse denoising process, during which structure purification is achieved. To avoid valuable information loss during the forward process, we propose an LID-driven nonisotropic diffusion mechanism to selectively inject noise anisotropically. To promote semantic alignment between the clean graph and the purified graph generated during the reverse process, we reduce the generation uncertainty by the proposed graph transfer entropy guided denoising mechanism. Extensive experiments demonstrate the superior robustness of DiffSP against evasion attacks.	Accep... Accepted for poster at WWW 2025
Sample complexity of data-driven tuning of model hyperparameters in neural networks with structured parameter-dependent dual function	2025-02-07	Show Modern machine learning algorithms, especially deep learning based techniques, typically involve careful hyperparameter tuning to achieve the best performance. Despite the surge of intense interest in practical techniques like Bayesian optimization and random search based approaches to automating this laborious and compute-intensive task, the fundamental learning theoretic complexity of tuning hyperparameters for deep neural networks is poorly understood. Inspired by this glaring gap, we initiate the formal study of hyperparameter tuning complexity in deep learning through a recently introduced data driven setting. We assume that we have a series of deep learning tasks, and we have to tune hyperparameters to do well on average over the distribution of tasks. A major difficulty is that the utility function as a function of the hyperparameter is very volatile and furthermore, it is given implicitly by an optimization problem over the model parameters. This is unlike previous work in data driven design, where one can typically explicitly model the algorithmic behavior as a function of the hyperparameters. To tackle this challenge, we introduce a new technique to characterize the discontinuities and oscillations of the utility function on any fixed problem instance as we vary the hyperparameter, our analysis relies on subtle concepts including tools from differential/algebraic geometry and constrained optimization. This can be used to show that the learning theoretic complexity of the corresponding family of utility functions is bounded. We instantiate our results and provide sample complexity bounds for concrete applications tuning a hyperparameter that interpolates neural activation functions and setting the kernel parameter in graph neural networks.	50 pages, 4 figures
Scalable Parameter Design for Superconducting Quantum Circuits with Graph Neural Networks	2025-02-07	Show To demonstrate supremacy of quantum computing, increasingly large-scale superconducting quantum computing chips are being designed and fabricated. However, the complexity of simulating quantum systems poses a significant challenge to computer-aided design of quantum chips, especially for large-scale chips. Harnessing the scalability of graph neural networks (GNNs), we here propose a parameter designing algorithm for large-scale superconducting quantum circuits. The algorithm depends on the so-called 'three-stair scaling' mechanism, which comprises two neural-network models: an evaluator supervisedly trained on small-scale circuits for applying to medium-scale circuits, and a designer unsupervisedly trained on medium-scale circuits for applying to large-scale ones. We demonstrate our algorithm in mitigating quantum crosstalk errors. Frequencies for both single- and two-qubit gates (corresponding to the parameters of nodes and edges) are considered simultaneously. Numerical results indicate that the well-trained designer achieves notable advantages in efficiency, effectiveness, and scalability. For example, for large-scale superconducting quantum circuits consisting of around 870 qubits, our GNNs-based algorithm achieves 51% of the errors produced by the state-of-the-art algorithm, with a time reduction from 90 min to 27 sec. Overall, a better-performing and more scalable algorithm for designing parameters of superconducting quantum chips is proposed, which initially demonstrates the advantages of applying GNNs in superconducting quantum chips.
GNNs Getting ComFy: Community and Feature Similarity Guided Rewiring	2025-02-07	Show Maximizing the spectral gap through graph rewiring has been proposed to enhance the performance of message-passing graph neural networks (GNNs) by addressing over-squashing. However, as we show, minimizing the spectral gap can also improve generalization. To explain this, we analyze how rewiring can benefit GNNs within the context of stochastic block models. Since spectral gap optimization primarily influences community strength, it improves performance when the community structure aligns with node labels. Building on this insight, we propose three distinct rewiring strategies that explicitly target community structure, node labels, and their alignment: (a) community structure-based rewiring (ComMa), a more computationally efficient alternative to spectral gap optimization that achieves similar goals; (b) feature similarity-based rewiring (FeaSt), which focuses on maximizing global homophily; and (c) a hybrid approach (ComFy), which enhances local feature similarity while preserving community structure to optimize label-community alignment. Extensive experiments confirm the effectiveness of these strategies and support our theoretical insights.	Accep... Accepted at ICLR 2025
Graph Federated Learning Based Proactive Content Caching in Edge Computing	2025-02-07	Show With the rapid growth of mobile data traffic and the increasing prevalence of video streaming, proactive content caching in edge computing has become crucial for reducing latency and alleviating network congestion. However, traditional caching strategies such as FIFO, LRU, and LFU fail to effectively predict future content popularity, while existing proactive caching approaches often require users to upload data to a central server, raising concerns regarding privacy and scalability. To address these challenges, this paper proposes a Graph Federated Learning-based Proactive Content Caching (GFPCC) scheme that enhances caching efficiency while preserving user privacy. The proposed approach integrates federated learning and graph neural networks, enabling users to locally train Light Graph Convolutional Networks (LightGCN) to capture user-item relationships and predict content popularity. Instead of sharing raw data, only the trained model parameters are transmitted to the central server, where a federated averaging algorithm aggregates updates, refines the global model, and selects the most popular files for proactive caching. Experimental evaluations on real-world datasets, such as MovieLens, demonstrate that GFPCC outperforms baseline caching algorithms by achieving higher cache efficiency through more accurate content popularity predictions. Moreover, the federated learning framework strengthens privacy protection while maintaining efficient model training; however, scalability remains a challenge in large-scale networks with dynamic user preferences.
Can LLMs Convert Graphs to Text-Attributed Graphs?	2025-02-07	Show Graphs are ubiquitous structures found in numerous real-world applications, such as drug discovery, recommender systems, and social network analysis. To model graph-structured data, graph neural networks (GNNs) have become a popular tool. However, existing GNN architectures encounter challenges in cross-graph learning where multiple graphs have different feature spaces. To address this, recent approaches introduce text-attributed graphs (TAGs), where each node is associated with a textual description, which can be projected into a unified feature space using textual encoders. While promising, this method relies heavily on the availability of text-attributed graph data, which is difficult to obtain in practice. To bridge this gap, we propose a novel method named Topology-Aware Node description Synthesis (TANS), leveraging large language models (LLMs) to convert existing graphs into text-attributed graphs. The key idea is to integrate topological information into LLMs to explain how graph topology influences node semantics. We evaluate our TANS on text-rich, text-limited, and text-free graphs, demonstrating its applicability. Notably, on text-free graphs, our method significantly outperforms existing approaches that manually design node features, showcasing the potential of LLMs for preprocessing graph-structured data in the absence of textual information. The code and data are available at https://github.com/Zehong-Wang/TANS.	Accep... Accepted by NAACL 25 Main Conference
Rethinking Oversmoothing in Graph Neural Networks: A Rank-Based Perspective	2025-02-07	Show Oversmoothing is a fundamental challenge in graph neural networks (GNNs): as the number of layers increases, node embeddings become increasingly similar, and model performance drops sharply. Traditionally, oversmoothing has been quantified using metrics that measure the similarity of neighbouring node features, such as the Dirichlet energy. While these metrics are related to oversmoothing, we argue they have critical limitations and fail to reliably capture oversmoothing in realistic scenarios. For instance, they provide meaningful insights only for very deep networks and under somewhat strict conditions on the norm of network weights and feature representations. As an alternative, we propose measuring oversmoothing by examining the numerical or effective rank of the feature representations. We provide theoretical support for this approach, demonstrating that the numerical rank of feature representations converges to one for a broad family of nonlinear activation functions under the assumption of nonnegative trained weights. To the best of our knowledge, this is the first result that proves the occurrence of oversmoothing without assumptions on the boundedness of the weight matrices. Along with the theoretical findings, we provide extensive numerical evaluation across diverse graph architectures. Our results show that rank-based metrics consistently capture oversmoothing, whereas energy-based metrics often fail. Notably, we reveal that a significant drop in the rank aligns closely with performance degradation, even in scenarios where energy metrics remain unchanged.
Learning Semantics-aware Search Operators for Genetic Programming	2025-02-06	Show Fitness landscapes in test-based program synthesis are known to be extremely rugged, with even minimal modifications of programs often leading to fundamental changes in their behavior and, consequently, fitness values. Relying on fitness as the only guidance in iterative search algorithms like genetic programming is thus unnecessarily limiting, especially when combined with purely syntactic search operators that are agnostic about their impact on program behavior. In this study, we propose a semantics-aware search operator that steers the search towards candidate programs that are valuable not only actually (high fitness) but also only potentially, i.e. are likely to be turned into high-quality solutions even if their current fitness is low. The key component of the method is a graph neural network that learns to model the interactions between program instructions and processed data, and produces a saliency map over graph nodes that represents possible search decisions. When applied to a suite of symbolic regression benchmarks, the proposed method outperforms conventional tree-based genetic programming and the ablated variant of the method.	Submi... Submitted to GECCO 2025
Provably Robust Explainable Graph Neural Networks against Graph Perturbation Attacks	2025-02-06	Show Explaining Graph Neural Network (XGNN) has gained growing attention to facilitate the trust of using GNNs, which is the mainstream method to learn graph data. Despite their growing attention, Existing XGNNs focus on improving the explanation performance, and its robustness under attacks is largely unexplored. We noticed that an adversary can slightly perturb the graph structure such that the explanation result of XGNNs is largely changed. Such vulnerability of XGNNs could cause serious issues particularly in safety/security-critical applications. In this paper, we take the first step to study the robustness of XGNN against graph perturbation attacks, and propose XGNNCert, the first provably robust XGNN. Particularly, our XGNNCert can provably ensure the explanation result for a graph under the worst-case graph perturbation attack is close to that without the attack, while not affecting the GNN prediction, when the number of perturbed edges is bounded. Evaluation results on multiple graph datasets and GNN explainers show the effectiveness of XGNNCert.	Accep... Accepted by ICLR 2025
E(n) Equivariant Topological Neural Networks	2025-02-06	Show Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue. TDL enables the principled modeling of arbitrary multi-way, hierarchical higher-order interactions by operating on combinatorial topological spaces, such as simplicial or cell complexes, instead of graphs. However, little is known about how to leverage geometric features such as positions and velocities for TDL. This paper introduces E(n)-Equivariant Topological Neural Networks (ETNNs), which are E(n)-equivariant message-passing networks operating on combinatorial complexes, formal objects unifying graphs, hypergraphs, simplicial, path, and cell complexes. ETNNs incorporate geometric node features while respecting rotation, reflection, and translation equivariance. Moreover, being TDL models, ETNNs are natively ready for settings with heterogeneous interactions. We provide a theoretical analysis to show the improved expressiveness of ETNNs over architectures for geometric graphs. We also show how E(n)-equivariant variants of TDL models can be directly derived from our framework. The broad applicability of ETNNs is demonstrated through two tasks of vastly different scales: i) molecular property prediction on the QM9 benchmark and ii) land-use regression for hyper-local estimation of air pollution with multi-resolution irregular geospatial data. The results indicate that ETNNs are an effective tool for learning from diverse types of richly structured data, as they match or surpass SotA equivariant TDL models with a significantly smaller computational burden, thus highlighting the benefits of a principled geometric inductive bias. Our implementation of ETNNs can be found at https://github.com/NSAPH-Projects/topological-equivariant-networks.	43 pa... 43 pages, 11 figures, 12 tables
G-Designer: Architecting Multi-agent Communication Topologies via Graph Neural Networks	2025-02-06	Show Recent advancements in large language model (LLM)-based agents have demonstrated that collective intelligence can significantly surpass the capabilities of individual agents, primarily due to well-crafted inter-agent communication topologies. Despite the diverse and high-performing designs available, practitioners often face confusion when selecting the most effective pipeline for their specific task: \textit{Which topology is the best choice for my task, avoiding unnecessary communication token overhead while ensuring high-quality solution?} In response to this dilemma, we introduce G-Designer, an adaptive, efficient, and robust solution for multi-agent deployment, which dynamically designs task-aware, customized communication topologies. Specifically, G-Designer models the multi-agent system as a multi-agent network, leveraging a variational graph auto-encoder to encode both the nodes (agents) and a task-specific virtual node, and decodes a task-adaptive and high-performing communication topology. Extensive experiments on six benchmarks showcase that G-Designer is: \textbf{(1) high-performing}, achieving superior results on MMLU with accuracy at $84.50%$ and on HumanEval with pass@1 at $89.90%$; \textbf{(2) task-adaptive}, architecting communication protocols tailored to task difficulty, reducing token consumption by up to $95.33%$ on HumanEval; and \textbf{(3) adversarially robust}, defending against agent adversarial attacks with merely $0.3%$ accuracy drop.
GraphGPT: Generative Pre-trained Graph Eulerian Transformer	2025-02-06	Show We introduceGraphGPT, a novel self-supervised generative pre-trained model for graph learning based on the Graph Eulerian Transformer (GET). First, we propose GET, which combines a standard transformer encoder or decoder architecture with an innovative graph-to-sequence transformation method. This method converts graphs or sampled subgraphs into sequences of tokens representing nodes, edges, and attributes in a reversible manner using Eulerian paths. We pre-train GET using either of the two self-supervised tasks: next-token prediction (NTP) and scheduled masked-token prediction (SMTP). The pre-trained model is then fine-tuned for downstream tasks such as graph-, edge-, and node-level prediction. Despite its simplicity, GraphGPT achieves performance comparable to or surpassing state-of-the-art methods on multiple large-scale Open Graph Benchmark (OGB) datasets. It demonstrates exceptional results on the molecular property prediction dataset PCQM4Mv2 and the protein-protein interaction dataset ogbl-ppa. Notably, generative pre-training enables scaling GraphGPT to 2 billion parameters while maintaining performance gains - a breakthrough that overcomes the scalability limitations of traditional Graph Neural Networks (GNNs) and prior graph transformers (GTs). To advance research in graph foundation models and facilitate scientific discovery in chemistry, materials science, and related fields, we will release the source code (https://github.com/alibaba/graph-gpt) and pre-trained checkpoints.	8 pages
Graph-Enhanced EEG Foundation Model	2025-02-06	Show Electroencephalography (EEG) signals provide critical insights for applications in disease diagnosis and healthcare. However, the scarcity of labeled EEG data poses a significant challenge. Foundation models offer a promising solution by leveraging large-scale unlabeled data through pre-training, enabling strong performance across diverse tasks. While both temporal dynamics and inter-channel relationships are vital for understanding EEG signals, existing EEG foundation models primarily focus on the former, overlooking the latter. To address this limitation, we propose a novel foundation model for EEG that integrates both temporal and inter-channel information. Our architecture combines Graph Neural Networks (GNNs), which effectively capture relational structures, with a masked autoencoder to enable efficient pre-training. We evaluated our approach using three downstream tasks and experimented with various GNN architectures. The results demonstrate that our proposed model, particularly when employing the GCN architecture with optimized configurations, consistently outperformed baseline methods across all tasks. These findings suggest that our model serves as a robust foundation model for EEG analysis.
G-Adaptivity: optimised graph-based mesh relocation for finite element methods	2025-02-06	Show We present a novel, and effective, approach to achieve optimal mesh relocation in finite element methods (FEMs). The cost and accuracy of FEMs is critically dependent on the choice of mesh points. Mesh relocation (r-adaptivity) seeks to optimise the mesh geometry to obtain the best solution accuracy at given computational budget. Classical r-adaptivity relies on the solution of a separate nonlinear "meshing" PDE to determine mesh point locations. This incurs significant cost at remeshing, and relies on estimates that relate interpolation- and FEM-error. Recent machine learning approaches have focused on the construction of fast surrogates for such classical methods. Instead, our new approach trains a graph neural network (GNN) to determine mesh point locations by directly minimising the FE solution error from the PDE system Firedrake to achieve higher solution accuracy. Our GNN architecture closely aligns the mesh solution space to that of classical meshing methodologies, thus replacing classical estimates for optimality with a learnable strategy. This allows for rapid and robust training and results in an extremely efficient and effective GNN approach to online r-adaptivity. Our method outperforms both classical, and prior ML, approaches to r-adaptive meshing. In particular, it achieves lower FE solution error, whilst retaining the significant speed-up over classical methods observed in prior ML work.
Beyond Interpolation: Extrapolative Reasoning with Reinforcement Learning and Graph Neural Networks	2025-02-06	Show Despite incredible progress, many neural architectures fail to properly generalize beyond their training distribution. As such, learning to reason in a correct and generalizable way is one of the current fundamental challenges in machine learning. In this respect, logic puzzles provide a great testbed, as we can fully understand and control the learning environment. Thus, they allow to evaluate performance on previously unseen, larger and more difficult puzzles that follow the same underlying rules. Since traditional approaches often struggle to represent such scalable logical structures, we propose to model these puzzles using a graph-based approach. Then, we investigate the key factors enabling the proposed models to learn generalizable solutions in a reinforcement learning setting. Our study focuses on the impact of the inductive bias of the architecture, different reward systems and the role of recurrent modeling in enabling sequential reasoning. Through extensive experiments, we demonstrate how these elements contribute to successful extrapolation on increasingly complex puzzles.These insights and frameworks offer a systematic way to design learning-based systems capable of generalizable reasoning beyond interpolation.	The f... The first two authors contributed equally to this work. Accepted as workshop paper at NEURMAD@AAAI25
Generalizing Weisfeiler-Lehman Kernels to Subgraphs	2025-02-06	Show Subgraph representation learning has been effective in solving various real-world problems. However, current graph neural networks (GNNs) produce suboptimal results for subgraph-level tasks due to their inability to capture complex interactions within and between subgraphs. To provide a more expressive and efficient alternative, we propose WLKS, a Weisfeiler-Lehman (WL) kernel generalized for subgraphs by applying the WL algorithm on induced $k$-hop neighborhoods. We combine kernels across different $k$-hop levels to capture richer structural information that is not fully encoded in existing models. Our approach can balance expressiveness and efficiency by eliminating the need for neighborhood sampling. In experiments on eight real-world and synthetic benchmarks, WLKS significantly outperforms leading approaches on five datasets while reducing training time, ranging from 0.01x to 0.25x compared to the state-of-the-art.	ICLR ... ICLR 2025 Camera Ready (15 pages)
Online Location Planning for AI-Defined Vehicles: Optimizing Joint Tasks of Order Serving and Spatio-Temporal Heterogeneous Model Fine-Tuning	2025-02-06	Show Advances in artificial intelligence (AI) including foundation models (FMs), are increasingly transforming human society, with smart city driving the evolution of urban living.Meanwhile, vehicle crowdsensing (VCS) has emerged as a key enabler, leveraging vehicles' mobility and sensor-equipped capabilities. In particular, ride-hailing vehicles can effectively facilitate flexible data collection and contribute towards urban intelligence, despite resource limitations. Therefore, this work explores a promising scenario, where edge-assisted vehicles perform joint tasks of order serving and the emerging foundation model fine-tuning using various urban data. However, integrating the VCS AI task with the conventional order serving task is challenging, due to their inconsistent spatio-temporal characteristics: (i) The distributions of ride orders and data point-of-interests (PoIs) may not coincide in geography, both following a priori unknown patterns; (ii) they have distinct forms of temporal effects, i.e., prolonged waiting makes orders become instantly invalid while data with increased staleness gradually reduces its utility for model fine-tuning.To overcome these obstacles, we propose an online framework based on multi-agent reinforcement learning (MARL) with careful augmentation. A new quality-of-service (QoS) metric is designed to characterize and balance the utility of the two joint tasks, under the effects of varying data volumes and staleness. We also integrate graph neural networks (GNNs) with MARL to enhance state representations, capturing graph-structured, time-varying dependencies among vehicles and across locations. Extensive experiments on our testbed simulator, utilizing various real-world foundation model fine-tuning tasks and the New York City Taxi ride order dataset, demonstrate the advantage of our proposed method.
Graph Neural Network-Driven Hierarchical Mining for Complex Imbalanced Data	2025-02-06	Show This study presents a hierarchical mining framework for high-dimensional imbalanced data, leveraging a depth graph model to address the inherent performance limitations of conventional approaches in handling complex, high-dimensional data distributions with imbalanced sample representations. By constructing a structured graph representation of the dataset and integrating graph neural network (GNN) embeddings, the proposed method effectively captures global interdependencies among samples. Furthermore, a hierarchical strategy is employed to enhance the characterization and extraction of minority class feature patterns, thereby facilitating precise and robust imbalanced data mining. Empirical evaluations across multiple experimental scenarios validate the efficacy of the proposed approach, demonstrating substantial improvements over traditional methods in key performance metrics, including pattern discovery count, average support, and minority class coverage. Notably, the method exhibits superior capabilities in minority-class feature extraction and pattern correlation analysis. These findings underscore the potential of depth graph models, in conjunction with hierarchical mining strategies, to significantly enhance the efficiency and accuracy of imbalanced data analysis. This research contributes a novel computational framework for high-dimensional complex data processing and lays the foundation for future extensions to dynamically evolving imbalanced data and multi-modal data applications, thereby expanding the applicability of advanced data mining methodologies to more intricate analytical domains.
Network-Wide Traffic Flow Estimation Across Multiple Cities with Global Open Multi-Source Data: A Large-Scale Case Study in Europe and North America	2025-02-06	Show Network-wide traffic flow, which captures dynamic traffic volume on each link of a general network, is fundamental to smart mobility applications. However, the observed traffic flow from sensors is usually limited across the entire network due to the associated high installation and maintenance costs. To address this issue, existing research uses various supplementary data sources to compensate for insufficient sensor coverage and estimate the unobserved traffic flow. Although these studies have shown promising results, the inconsistent availability and quality of supplementary data across cities make their methods typically face a trade-off challenge between accuracy and generality. In this research, we first time advocate using the Global Open Multi-Source (GOMS) data within an advanced deep learning framework to break the trade-off. The GOMS data primarily encompass geographical and demographic information, including road topology, building footprints, and population density, which can be consistently collected across cities. More importantly, these GOMS data are either causes or consequences of transportation activities, thereby creating opportunities for accurate network-wide flow estimation. Furthermore, we use map images to represent GOMS data, instead of traditional tabular formats, to capture richer and more comprehensive geographical and demographic information. To address multi-source data fusion, we develop an attention-based graph neural network that effectively extracts and synthesizes information from GOMS maps while simultaneously capturing spatiotemporal traffic dynamics from observed traffic data. A large-scale case study across 15 cities in Europe and North America was conducted. The results demonstrate stable and satisfactory estimation accuracy across these cities, which suggests that the trade-off challenge can be successfully addressed using our approach.
Efficient IAM Greybox Penetration Testing	2025-02-06	Show Identity and Access Management (IAM) is an access control service in cloud platforms. To securely manage cloud resources, customers need to configure IAM to specify the access control rules for their cloud organizations. However, misconfigured IAM can lead to privilege escalation (PE) attacks, causing significant economic loss. Third-party cloud security services detect such issues using whitebox penetration testing, which requires full access to IAM configurations. However, since these configurations often contain sensitive data, customers must manually anonymize them to protect their privacy. To address the dual challenges of anonymization and data privacy, we introduce TAC, the first greybox penetration testing approach for third-party services to efficiently detect IAM PEs. Instead of requiring customers to blindly anonymize their entire IAM configuration, TAC intelligently interacts with customers by querying only a small fraction of information in the IAM configuration that is necessary for PE detection. To achieve this, TAC integrates two key innovations: (1) a comprehensive IAM modeling approach to detect a wide range of IAM PEs using partial information collected from query responses, and (2) a query optimization mechanism leveraging Reinforcement Learning (RL) and Graph Neural Networks (GNNs) to minimize customer inputs. Additionally, to address the scarcity of real-world IAM PE datasets, we introduce IAMVulGen, a synthesizer that generates a large number of diverse IAM PEs that mimic real-world scenarios. Experimental results on both synthetic and real-world benchmarks show that TAC, as a greybox approach, achieves competitively low and, in some cases, significantly lower false negative rates than state-ofthe-art whitebox approaches, while utilizing a limited number of queries.
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights	2025-02-06	Show Molecular representation learning plays a crucial role in various downstream tasks, such as molecular property prediction and drug design. To accurately represent molecules, Graph Neural Networks (GNNs) and Graph Transformers (GTs) have shown potential in the realm of self-supervised pretraining. However, existing approaches often overlook the relationship between molecular structure and electronic information, as well as the internal semantic reasoning within molecules. This omission of fundamental chemical knowledge in graph semantics leads to incomplete molecular representations, missing the integration of structural and electronic data. To address these issues, we introduce MOL-Mamba, a framework that enhances molecular representation by combining structural and electronic insights. MOL-Mamba consists of an Atom & Fragment Mamba-Graph (MG) for hierarchical structural reasoning and a Mamba-Transformer (MT) fuser for integrating molecular structure and electronic correlation learning. Additionally, we propose a Structural Distribution Collaborative Training and E-semantic Fusion Training framework to further enhance molecular representation learning. Extensive experiments demonstrate that MOL-Mamba outperforms state-of-the-art baselines across eleven chemical-biological molecular datasets.	Accepted by AAAI2025
On the Expressive Power of Subgraph Graph Neural Networks for Graphs with Bounded Cycles	2025-02-06	Show Graph neural networks (GNNs) have been widely used in graph-related contexts. It is known that the separation power of GNNs is equivalent to that of the Weisfeiler-Lehman (WL) test; hence, GNNs are imperfect at identifying all non-isomorphic graphs, which severely limits their expressive power. This work investigates $k$-hop subgraph GNNs that aggregate information from neighbors with distances up to $k$ and incorporate the subgraph structure. We prove that under appropriate assumptions, the $k$-hop subgraph GNNs can approximate any permutation-invariant/equivariant continuous function over graphs without cycles of length greater than $2k+1$ within any error tolerance. We also provide an extension to $k$-hop GNNs without incorporating the subgraph structure. Our numerical experiments on established benchmarks and novel architectures validate our theory on the relationship between the information aggregation distance and the cycle size.
Comparative Analysis of FPGA and GPU Performance for Machine Learning-Based Track Reconstruction at LHCb	2025-02-05	Show In high-energy physics, the increasing luminosity and detector granularity at the Large Hadron Collider are driving the need for more efficient data processing solutions. Machine Learning has emerged as a promising tool for reconstructing charged particle tracks, due to its potentially linear computational scaling with detector hits. The recent implementation of a graph neural network-based track reconstruction pipeline in the first level trigger of the LHCb experiment on GPUs serves as a platform for comparative studies between computational architectures in the context of high-energy physics. This paper presents a novel comparison of the throughput of ML model inference between FPGAs and GPUs, focusing on the first step of the track reconstruction pipeline$\unicode{x2013}$an implementation of a multilayer perceptron. Using HLS4ML for FPGA deployment, we benchmark its performance against the GPU implementation and demonstrate the potential of FPGAs for high-throughput, low-latency inference without the need for an expertise in FPGA development and while consuming significantly less power.
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning	2025-02-05	Show The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive transformative innovations, opening new frontiers in chemical understanding and drug discovery. Hence, we introduce Asymmetric Contrastive Multimodal Learning (ACML), a specifically designed approach to enhance molecular understanding and accelerate advancements in drug discovery. ACML harnesses the power of effective asymmetric contrastive learning to seamlessly transfer information from various chemical modalities to molecular graph representations. By combining pre-trained chemical unimodal encoders and a shallow-designed graph encoder with 5 layers, ACML facilitates the assimilation of coordinated chemical semantics from different modalities, leading to comprehensive representation learning with efficient training. We demonstrate the effectiveness of this framework through large-scale cross-modality retrieval and isomer discrimination tasks. Additionally, ACML enhances interpretability by revealing chemical semantics in graph presentations and bolsters the expressive power of graph neural networks, as evidenced by improved performance in molecular property prediction tasks from MoleculeNet and Therapeutics Data Commons (TDC). Ultimately, ACML exemplifies its potential to revolutionize molecular representational learning, offering deeper insights into the chemical semantics of diverse modalities and paving the way for groundbreaking advancements in chemical research and drug discovery.	31 pa... 31 pages, 5 figures, 8 tables
Prediction of the Most Fire-Sensitive Point in Building Structures with Differentiable Agents for Thermal Simulators	2025-02-05	Show Fire safety is a critical area of research in civil and mechanical engineering, particularly in ensuring the structural stability of buildings during fire events. The Most Fire-Sensitive Point (MFSP) in a structure is the location where a fire would cause the greatest impact on structural stability. Accurate prediction of the MFSP is vital for streamlining structural assessments and optimizing the design process. This paper presents a novel framework for MFSP prediction using a neural network-based approach that integrates fire dynamics and finite element analysis through a differentiable agent model. The framework focuses on predicting the Maximum Interstory Drift Ratio (MIDR), a key indicator of structural performance under fire conditions. By leveraging the differentiable agent model, we efficiently generate labeled data for MFSP and directly train a predictor for this critical metric. To achieve this, we generated extensive simulation data encompassing structural and fire scenarios and employed graph neural networks to represent the building structures. Transfer learning was applied to optimize the training process, and an edge update mechanism was introduced to dynamically adjust edge attributes, reflecting property changes under fire conditions. The proposed model was rigorously evaluated on simulation data, demonstrating strong performance in accurately predicting both MIDR and MFSP, thus advancing fire safety analysis for building structures.	This ... This paper is currently under review at Computer-Aided Civil and Infrastructure Engineering
RiemannGFM: Learning a Graph Foundation Model from Riemannian Geometry	2025-02-05	Show The foundation model has heralded a new era in artificial intelligence, pretraining a single model to offer cross-domain transferability on different datasets. Graph neural networks excel at learning graph data, the omnipresent non-Euclidean structure, but often lack the generalization capacity. Hence, graph foundation model is drawing increasing attention, and recent efforts have been made to leverage Large Language Models. On the one hand, existing studies primarily focus on text-attributed graphs, while a wider range of real graphs do not contain fruitful textual attributes. On the other hand, the sequential graph description tailored for the Large Language Model neglects the structural complexity, which is a predominant characteristic of the graph. Such limitations motivate an important question: Can we go beyond Large Language Models, and pretrain a universal model to learn the structural knowledge for any graph? The answer in the language or vision domain is a shared vocabulary. We observe the fact that there also exist shared substructures underlying graph domain, and thereby open a new opportunity of graph foundation model with structural vocabulary. The key innovation is the discovery of a simple yet effective structural vocabulary of trees and cycles, and we explore its inherent connection to Riemannian geometry. Herein, we present a universal pretraining model, RiemannGFM. Concretely, we first construct a novel product bundle to incorporate the diverse geometries of the vocabulary. Then, on this constructed space, we stack Riemannian layers where the structural vocabulary, regardless of specific graph, is learned in Riemannian manifold offering cross-domain transferability. Extensive experiments show the effectiveness of RiemannGFM on a diversity of real graphs.	Accepted by WWW25
SpaceGNN: Multi-Space Graph Neural Network for Node Anomaly Detection with Extremely Limited Labels	2025-02-05	Show Node Anomaly Detection (NAD) has gained significant attention in the deep learning community due to its diverse applications in real-world scenarios. Existing NAD methods primarily embed graphs within a single Euclidean space, while overlooking the potential of non-Euclidean spaces. Besides, to address the prevalent issue of limited supervision in real NAD tasks, previous methods tend to leverage synthetic data to collect auxiliary information, which is not an effective solution as shown in our experiments. To overcome these challenges, we introduce a novel SpaceGNN model designed for NAD tasks with extremely limited labels. Specifically, we provide deeper insights into a task-relevant framework by empirically analyzing the benefits of different spaces for node representations, based on which, we design a Learnable Space Projection function that effectively encodes nodes into suitable spaces. Besides, we introduce the concept of weighted homogeneity, which we empirically and theoretically validate as an effective coefficient during information propagation. This concept inspires the design of the Distance Aware Propagation module. Furthermore, we propose the Multiple Space Ensemble module, which extracts comprehensive information for NAD under conditions of extremely limited supervision. Our findings indicate that this module is more beneficial than data augmentation techniques for NAD. Extensive experiments conducted on 9 real datasets confirm the superiority of SpaceGNN, which outperforms the best rival by an average of 8.55% in AUC and 4.31% in F1 scores. Our code is available at https://github.com/xydong127/SpaceGNN.
Optimizing Electric Vehicles Charging using Large Language Models and Graph Neural Networks	2025-02-05	Show Maintaining grid stability amid widespread electric vehicle (EV) adoption is vital for sustainable transportation. Traditional optimization methods and Reinforcement Learning (RL) approaches often struggle with the high dimensionality and dynamic nature of real-time EV charging, leading to sub-optimal solutions. To address these challenges, this study demonstrates that combining Large Language Models (LLMs), for sequence modeling, with Graph Neural Networks (GNNs), for relational information extraction, not only outperforms conventional EV smart charging methods, but also paves the way for entirely new research directions and innovative solutions.
TGB-Seq Benchmark: Challenging Temporal GNNs with Complex Sequential Dynamics	2025-02-05	Show Future link prediction is a fundamental challenge in various real-world dynamic systems. To address this, numerous temporal graph neural networks (temporal GNNs) and benchmark datasets have been developed. However, these datasets often feature excessive repeated edges and lack complex sequential dynamics, a key characteristic inherent in many real-world applications such as recommender systems and Who-To-Follow'' on social networks. This oversight has led existing methods to inadvertently downplay the importance of learning sequential dynamics, focusing primarily on predicting repeated edges. In this study, we demonstrate that existing methods, such as GraphMixer and DyGFormer, are inherently incapable of learning simple sequential dynamics, such as a user who has followed OpenAI and Anthropic is more likely to follow AI at Meta next.'' Motivated by this issue, we introduce the Temporal Graph Benchmark with Sequential Dynamics (TGB-Seq), a new benchmark carefully curated to minimize repeated edges, challenging models to learn sequential dynamics and generalize to unseen edges. TGB-Seq comprises large real-world datasets spanning diverse domains, including e-commerce interactions, movie ratings, business reviews, social networks, citation networks and web link networks. Benchmarking experiments reveal that current methods usually suffer significant performance degradation and incur substantial training costs on TGB-Seq, posing new challenges and opportunities for future research. TGB-Seq datasets, leaderboards, and example codes are available at https://tgb-seq.github.io/.	publi... published at ICLR 2025
Contrastive Token-level Explanations for Graph-based Rumour Detection	2025-02-05	Show The widespread use of social media has accelerated the dissemination of information, but it has also facilitated the spread of harmful rumours, which can disrupt economies, influence political outcomes, and exacerbate public health crises, such as the COVID-19 pandemic. While Graph Neural Network (GNN)-based approaches have shown significant promise in automated rumour detection, they often lack transparency, making their predictions difficult to interpret. Existing graph explainability techniques fall short in addressing the unique challenges posed by the dependencies among feature dimensions in high-dimensional text embeddings used in GNN-based models. In this paper, we introduce Contrastive Token Layerwise Relevance Propagation (CT-LRP), a novel framework designed to enhance the explainability of GNN-based rumour detection. CT-LRP extends current graph explainability methods by providing token-level explanations that offer greater granularity and interpretability. We evaluate the effectiveness of CT-LRP across multiple GNN models trained on three publicly available rumour detection datasets, demonstrating that it consistently produces high-fidelity, meaningful explanations, paving the way for more robust and trustworthy rumour detection systems.	This ... This work has been submitted to the IEEE for possible publication
Cardinality Estimation on Hyper-relational Knowledge Graphs	2025-02-05	Show Cardinality Estimation (CE) for query is to estimate the number of results without execution, which is an effective index in query optimization. Recently, CE for queries over knowlege graph (KGs) with triple facts has achieved great success. To more precisely represent facts, current researchers propose hyper-relational KGs (HKGs) to represent a triple fact with qualifiers providing additional context to the fact. However, existing CE methods, such as sampling and summary methods over KGs, perform unsatisfactorily on HKGs due to the complexity of qualifiers. Learning-based CE methods do not utilize qualifier information to learn query representation accurately, leading to poor performance. Also, there is only one limited CE benchmark for HKG query, which is not comprehensive and only covers limited patterns. The lack of querysets over HKG also becomes a bottleneck to comprehensively investigate CE problems on HKGs. In this work, we first construct diverse and unbiased hyper-relational querysets over three popular HKGs for investigating CE. Besides, we also propose a novel qualifier-aware graph neural network (GNN) model that effectively incorporates qualifier information and adaptively combines outputs from multiple GNN layers, to accurately predict the cardinality. Our experiments demonstrate that our model outperforms all state-of-the-art CE methods over three benchmarks on popular HKGs.
Beyond Topological Self-Explainable GNNs: A Formal Explainability Perspective	2025-02-04	Show Self-Explainable Graph Neural Networks (SE-GNNs) are popular explainable-by-design GNNs, but the properties and the limitations of their explanations are not well understood. Our first contribution fills this gap by formalizing the explanations extracted by SE-GNNs, referred to as Trivial Explanations (TEs), and comparing them to established notions of explanations, namely Prime Implicant (PI) and faithful explanations. Our analysis reveals that TEs match PI explanations for a restricted but significant family of tasks. In general, however, they can be less informative than PI explanations and are surprisingly misaligned with widely accepted notions of faithfulness. Although faithful and PI explanations are informative, they are intractable to find and we show that they can be prohibitively large. Motivated by this, we propose Dual-Channel GNNs that integrate a white-box rule extractor and a standard SE-GNN, adaptively combining both channels when the task benefits. Our experiments show that even a simple instantiation of Dual-Channel GNNs can recover succinct rules and perform on par or better than widely used SE-GNNs. Our code can be found in the supplementary material.
HetGPT: Harnessing the Power of Prompt Tuning in Pre-Trained Heterogeneous Graph Neural Networks	2025-02-04	Show Graphs have emerged as a natural choice to represent and analyze the intricate patterns and rich information of the Web, enabling applications such as online page classification and social recommendation. The prevailing "pre-train, fine-tune" paradigm has been widely adopted in graph machine learning tasks, particularly in scenarios with limited labeled nodes. However, this approach often exhibits a misalignment between the training objectives of pretext tasks and those of downstream tasks. This gap can result in the "negative transfer" problem, wherein the knowledge gained from pre-training adversely affects performance in the downstream tasks. The surge in prompt-based learning within Natural Language Processing (NLP) suggests the potential of adapting a "pre-train, prompt" paradigm to graphs as an alternative. However, existing graph prompting techniques are tailored to homogeneous graphs, neglecting the inherent heterogeneity of Web graphs. To bridge this gap, we propose HetGPT, a general post-training prompting framework to improve the predictive performance of pre-trained heterogeneous graph neural networks (HGNNs). The key is the design of a novel prompting function that integrates a virtual class prompt and a heterogeneous feature prompt, with the aim to reformulate downstream tasks to mirror pretext tasks. Moreover, HetGPT introduces a multi-view neighborhood aggregation mechanism, capturing the complex neighborhood structure in heterogeneous graphs. Extensive experiments on three benchmark datasets demonstrate HetGPT's capability to enhance the performance of state-of-the-art HGNNs on semi-supervised node classification.	Publi... Published in The ACM Web Conference 2024 (WWW '24)
Product Manifold Representations for Learning on Biological Pathways	2025-02-04	Show Machine learning models that embed graphs in non-Euclidean spaces have shown substantial benefits in a variety of contexts, but their application has not been studied extensively in the biological domain, particularly with respect to biological pathway graphs. Such graphs exhibit a variety of complex network structures, presenting challenges to existing embedding approaches. Learning high-quality embeddings for biological pathway graphs is important for researchers looking to understand the underpinnings of disease and train high-quality predictive models on these networks. In this work, we investigate the effects of embedding pathway graphs in non-Euclidean mixed-curvature spaces and compare against traditional Euclidean graph representation learning models. We then train a supervised model using the learned node embeddings to predict missing protein-protein interactions in pathway graphs. We find large reductions in distortion and boosts on in-distribution edge prediction performance as a result of using mixed-curvature embeddings and their corresponding graph neural network models. However, we find that mixed-curvature representations underperform existing baselines on out-of-distribution edge prediction performance suggesting that these representations may overfit to the training graph topology. We provide our Mixed-Curvature Product Graph Convolutional Network code at https://github.com/mcneela/Mixed-Curvature-GCN and our pathway analysis code at https://github.com/mcneela/Mixed-Curvature-Pathways.	29 pages, 19 figures
scBIT: Integrating Single-cell Transcriptomic Data into fMRI-based Prediction for Alzheimer's Disease Diagnosis	2025-02-04	Show Functional MRI (fMRI) and single-cell transcriptomics are pivotal in Alzheimer's disease (AD) research, each providing unique insights into neural function and molecular mechanisms. However, integrating these complementary modalities remains largely unexplored. Here, we introduce scBIT, a novel method for enhancing AD prediction by combining fMRI with single-nucleus RNA (snRNA). scBIT leverages snRNA as an auxiliary modality, significantly improving fMRI-based prediction models and providing comprehensive interpretability. It employs a sampling strategy to segment snRNA data into cell-type-specific gene networks and utilizes a self-explainable graph neural network to extract critical subgraphs. Additionally, we use demographic and genetic similarities to pair snRNA and fMRI data across individuals, enabling robust cross-modal learning. Extensive experiments validate scBIT's effectiveness in revealing intricate brain region-gene associations and enhancing diagnostic prediction accuracy. By advancing brain imaging transcriptomics to the single-cell level, scBIT sheds new light on biomarker discovery in AD research. Experimental results show that incorporating snRNA data into the scBIT model significantly boosts accuracy, improving binary classification by 3.39% and five-class classification by 26.59%. The codes were implemented in Python and have been released on GitHub (https://github.com/77YQ77/scBIT) and Zenodo (https://zenodo.org/records/11599030) with detailed instructions.	31 pages, 5 figures
Graph Structure Learning for Tumor Microenvironment with Cell Type Annotation from non-spatial scRNA-seq data	2025-02-04	Show The exploration of cellular heterogeneity within the tumor microenvironment (TME) via single-cell RNA sequencing (scRNA-seq) is essential for understanding cancer progression and response to therapy. Current scRNA-seq approaches, however, lack spatial context and rely on incomplete datasets of ligand-receptor interactions (LRIs), limiting accurate cell type annotation and cell-cell communication (CCC) inference. This study addresses these challenges using a novel graph neural network (GNN) model that enhances cell type prediction and cell interaction analysis. Our study utilized a dataset consisting of 49,020 cells from 19 patients across three cancer types: Leukemia, Breast Invasive Carcinoma, and Colorectal Cancer. The proposed scGSL model demonstrated robust performance, achieving an average accuracy of 84.83%, precision of 86.23%, recall of 81.51%, and an F1 score of 80.92% across all datasets. These metrics represent a significant enhancement over existing methods, which typically exhibit lower performance metrics. Additionally, by reviewing existing literature on gene interactions within the TME, the scGSL model proves to robustly identify biologically meaningful gene interactions in an unsupervised manner, validated by significant expression differences in key gene pairs across various cancers. The source code and data used in this paper can be found in https://github.com/LiYuechao1998/scGSL.	29 pages, 6 figures
Do Graph Diffusion Models Accurately Capture and Generate Substructure Distributions?	2025-02-04	Show Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for graph diffusion models, such as Graph Transformers, do not possess universal expressivity to accurately model the distribution scores of complex graph data. Our work addresses this limitation by focusing on the frequency of specific substructures as a key characteristic of target graph distributions. When evaluating existing models using this metric, we find that they fail to maintain the distribution of substructure counts observed in the training set when generating new graphs. To address this issue, we establish a theoretical connection between the expressivity of Graph Neural Networks (GNNs) and the overall performance of graph diffusion models, demonstrating that more expressive GNN backbones can better capture complex distribution patterns. By integrating advanced GNNs into the backbone architecture, we achieve significant improvements in substructure generation.	Under Review
Using Random Noise Equivariantly to Boost Graph Neural Networks Universally	2025-02-04	Show Recent advances in Graph Neural Networks (GNNs) have explored the potential of random noise as an input feature to enhance expressivity across diverse tasks. However, naively incorporating noise can degrade performance, while architectures tailored to exploit noise for specific tasks excel yet lack broad applicability. This paper tackles these issues by laying down a theoretical framework that elucidates the increased sample complexity when introducing random noise into GNNs without careful design. We further propose Equivariant Noise GNN (ENGNN), a novel architecture that harnesses the symmetrical properties of noise to mitigate sample complexity and bolster generalization. Our experiments demonstrate that using noise equivariantly significantly enhances performance on node-level, link-level, subgraph, and graph-level tasks and achieves comparable performance to models designed for specific tasks, thereby offering a general method to boost expressivity across various graph tasks.	Under review
Towards graph neural networks for provably solving convex optimization problems	2025-02-04	Show Recently, message-passing graph neural networks (MPNNs) have shown potential for solving combinatorial and continuous optimization problems due to their ability to capture variable-constraint interactions. While existing approaches leverage MPNNs to approximate solutions or warm-start traditional solvers, they often lack guarantees for feasibility, particularly in convex optimization settings. Here, we propose an iterative MPNN framework to solve convex optimization problems with provable feasibility guarantees. First, we demonstrate that MPNNs can provably simulate standard interior-point methods for solving quadratic problems with linear constraints, covering relevant problems such as SVMs. Secondly, to ensure feasibility, we introduce a variant that starts from a feasible point and iteratively restricts the search within the feasible region. Experimental results show that our approach outperforms existing neural baselines in solution quality and feasibility, generalizes well to unseen problem sizes, and, in some cases, achieves faster solution times than state-of-the-art solvers such as Gurobi.
MAGNNET: Multi-Agent Graph Neural Network-based Efficient Task Allocation for Autonomous Vehicles with Deep Reinforcement Learning	2025-02-04	Show This paper addresses the challenge of decentralized task allocation within heterogeneous multi-agent systems operating under communication constraints. We introduce a novel framework that integrates graph neural networks (GNNs) with a centralized training and decentralized execution (CTDE) paradigm, further enhanced by a tailored Proximal Policy Optimization (PPO) algorithm for multi-agent deep reinforcement learning (MARL). Our approach enables unmanned aerial vehicles (UAVs) and unmanned ground vehicles (UGVs) to dynamically allocate tasks efficiently without necessitating central coordination in a 3D grid environment. The framework minimizes total travel time while simultaneously avoiding conflicts in task assignments. For the cost calculation and routing, we employ reservation-based A* and R* path planners. Experimental results revealed that our method achieves a high 92.5% conflict-free success rate, with only a 7.49% performance gap compared to the centralized Hungarian method, while outperforming the heuristic decentralized baseline based on greedy approach. Additionally, the framework exhibits scalability with up to 20 agents with allocation processing of 2.8 s and robustness in responding to dynamically generated tasks, underscoring its potential for real-world applications in complex multi-agent scenarios.	Submi... Submitted to IEEE Intelligent Vehicle Symposium (2025)
EdgeGFL: Rethinking Edge Information in Graph Feature Preference Learning	2025-02-04	Show Graph Neural Networks (GNNs) have significant advantages in handling non-Euclidean data and have been widely applied across various areas, thus receiving increasing attention in recent years. The framework of GNN models mainly includes the information propagation phase and the aggregation phase, treating nodes and edges as information entities and propagation channels, respectively. However, most existing GNN models face the challenge of disconnection between node and edge feature information, as these models typically treat the learning of edge and node features as independent tasks. To address this limitation, we aim to develop an edge-empowered graph feature preference learning framework that can capture edge embeddings to assist node embeddings. By leveraging the learned multidimensional edge feature matrix, we construct multi-channel filters to more effectively capture accurate node features, thereby obtaining the non-local structural characteristics and fine-grained high-order node features. Specifically, the inclusion of multidimensional edge information enhances the functionality and flexibility of the GNN model, enabling it to handle complex and diverse graph data more effectively. Additionally, integrating relational representation learning into the message passing framework allows graph nodes to receive more useful information, thereby facilitating node representation learning. Finally, experiments on four real-world heterogeneous graphs demonstrate the effectiveness of theproposed model.
Orientation-Aware Graph Neural Networks for Protein Structure Representation Learning	2025-02-04	Show By folding into particular 3D structures, proteins play a key role in living beings. To learn meaningful representation from a protein structure for downstream tasks, not only the global backbone topology but the local fine-grained orientational relations between amino acids should also be considered. In this work, we propose the Orientation-Aware Graph Neural Networks (OAGNNs) to better sense the geometric characteristics in protein structure (e.g. inner-residue torsion angles, inter-residue orientations). Extending a single weight from a scalar to a 3D vector, we construct a rich set of geometric-meaningful operations to process both the classical and SO(3) representations of a given structure. To plug our designed perceptron unit into existing Graph Neural Networks, we further introduce an equivariant message passing paradigm, showing superior versatility in maintaining SO(3)-equivariance at the global scale. Experiments have shown that our OAGNNs have a remarkable ability to sense geometric orientational features compared to classical networks. OAGNNs have also achieved state-of-the-art performance on various computational biology applications related to protein 3D structures. The code is available at https://github.com/Ced3-han/OAGNN/tree/main.	Accep... Accepetd in RECOMB 2025
Combinatorial Optimization Perspective based Framework for Multi-behavior Recommendation	2025-02-04	Show In real-world recommendation scenarios, users engage with items through various types of behaviors. Leveraging diversified user behavior information for learning can enhance the recommendation of target behaviors (e.g., buy), as demonstrated by recent multi-behavior methods. The mainstream multi-behavior recommendation framework consists of two steps: fusion and prediction. Recent approaches utilize graph neural networks for multi-behavior fusion and employ multi-task learning paradigms for joint optimization in the prediction step, achieving significant success. However, these methods have limited perspectives on multi-behavior fusion, which leads to inaccurate capture of user behavior patterns in the fusion step. Moreover, when using multi-task learning for prediction, the relationship between the target task and auxiliary tasks is not sufficiently coordinated, resulting in negative information transfer. To address these problems, we propose a novel multi-behavior recommendation framework based on the combinatorial optimization perspective, named COPF. Specifically, we treat multi-behavior fusion as a combinatorial optimization problem, imposing different constraints at various stages of each behavior to restrict the solution space, thus significantly enhancing fusion efficiency (COGCN). In the prediction step, we improve both forward and backward propagation during the generation and aggregation of multiple experts to mitigate negative transfer caused by differences in both feature and label distributions (DFME). Comprehensive experiments on three real-world datasets indicate the superiority of COPF. Further analyses also validate the effectiveness of the COGCN and DFME modules. Our code is available at https://github.com/1918190/COPF.	Accep... Accepted by KDD 2025 Research Track
Graph Neural Networks for O-RAN Mobility Management: A Link Prediction Approach	2025-02-04	Show Mobility performance has been a key focus in cellular networks up to 5G. To enhance handover (HO) performance, 3GPP introduced Conditional Handover (CHO) and Layer 1/Layer 2 Triggered Mobility (LTM) mechanisms in 5G. While these reactive HO strategies address the trade-off between HO failures (HOF) and ping-pong effects, they often result in inefficient radio resource utilization due to additional HO preparations. To overcome these challenges, this article proposes a proactive HO framework for mobility management in O-RAN, leveraging user-cell link predictions to identify the optimal target cell for HO. We explore various categories of Graph Neural Networks (GNNs) for link prediction and analyze the complexity of applying them to the mobility management domain. Two GNN models are compared using a real-world dataset, with experimental results demonstrating their ability to capture the dynamic and graph-structured nature of cellular networks. Finally, we present key insights from our study and outline future steps to enable the integration of GNN-based link prediction for mobility management in 6G networks.	7 pag... 7 pages, 2 figures, 2 tables. Submitted to IEEE Vehicular Technology Magazine, Special Issue on "AI for 6G O-RAN Intelligent, Cost-Efficient and Secure Automation"
LightGNN: Simple Graph Neural Network for Recommendation	2025-02-04	Show Graph neural networks (GNNs) have demonstrated superior performance in collaborative recommendation through their ability to conduct high-order representation smoothing, effectively capturing structural information within users' interaction patterns. However, existing GNN paradigms face significant challenges in scalability and robustness when handling large-scale, noisy, and real-world datasets. To address these challenges, we present LightGNN, a lightweight and distillation-based GNN pruning framework designed to substantially reduce model complexity while preserving essential collaboration modeling capabilities. Our LightGNN framework introduces a computationally efficient pruning module that adaptively identifies and removes redundant edges and embedding entries for model compression. The framework is guided by a resource-friendly hierarchical knowledge distillation objective, whose intermediate layer augments the observed graph to maintain performance, particularly in high-rate compression scenarios. Extensive experiments on public datasets demonstrate LightGNN's effectiveness, significantly improving both computational efficiency and recommendation accuracy. Notably, LightGNN achieves an 80% reduction in edge count and 90% reduction in embedding entries while maintaining performance comparable to more complex state-of-the-art baselines. The implementation of our LightGNN framework is available at the github repository: https://github.com/HKUDS/LightGNN.	Accep... Accepted to WSDM 2025
P4GCN: Vertical Federated Social Recommendation with Privacy-Preserving Two-Party Graph Convolution Network	2025-02-04	Show In recent years, graph neural networks (GNNs) have been commonly utilized for social recommendation systems. However, real-world scenarios often present challenges related to user privacy and business constraints, inhibiting direct access to valuable social information from other platforms. While many existing methods have tackled matrix factorization-based social recommendations without direct social data access, developing GNN-based federated social recommendation models under similar conditions remains largely unexplored. To address this issue, we propose a novel vertical federated social recommendation method leveraging privacy-preserving two-party graph convolution networks (P4GCN) to enhance recommendation accuracy without requiring direct access to sensitive social information. First, we introduce a Sandwich-Encryption module to ensure comprehensive data privacy during the collaborative computing process. Second, we provide a thorough theoretical analysis of the privacy guarantees, considering the participation of both curious and honest parties. Extensive experiments on four real-world datasets demonstrate that P4GCN outperforms state-of-the-art methods in terms of recommendation accuracy.	Accepted by WWW25
RL-MILP Solver: A Reinforcement Learning Approach for Solving Mixed-Integer Linear Programs with Graph Neural Networks	2025-02-04	Show Mixed-integer linear programming (MILP) is a widely used optimization technique across various fields. Existing $\textit{end-to-end learning}$ methods for MILP generate values for a subset of decision variables and delegate the remaining problem to traditional MILP solvers. However, this approach often fails to guarantee solution feasibility (i.e., satisfying all constraints) due to inaccurate predictions and primarily focuses on binary decision variables. Satisfying all constraints is a prerequisite for obtaining the optimal solution, and the feasibility issue becomes even more critical with non-binary integer (integer, for short) variables. Thus, addressing the feasibility of MILP involving integer variables is crucial. To address these challenges, we propose a novel reinforcement learning (RL)-based solver that not only finds the first feasible solution but also incrementally discovers better feasible solutions without delegating the remainder to off-the-shelf solvers. Our experimental results demonstrate that the proposed method achieves (near-)optimal solutions.	Exten... Extended version (16 pages, 7 figures). Accepted at the 2025 AAAI Workshop on AI to Accelerate Science and Engineering (AI2ASE)
Query-Based and Unnoticeable Graph Injection Attack from Neighborhood Perspective	2025-02-04	Show The robustness of Graph Neural Networks (GNNs) has become an increasingly important topic due to their expanding range of applications. Various attack methods have been proposed to explore the vulnerabilities of GNNs, ranging from Graph Modification Attacks (GMA) to the more practical and flexible Graph Injection Attacks (GIA). However, existing methods face two key challenges: (i) their reliance on surrogate models, which often leads to reduced attack effectiveness due to structural differences and prior biases, and (ii) existing GIA methods often sacrifice attack success rates in undefended settings to bypass certain defense models, thereby limiting their overall effectiveness. To overcome these limitations, we propose QUGIA, a Query-based and Unnoticeable Graph Injection Attack. QUGIA injects nodes by first selecting edges based on victim node connections and then generating node features using a Bayesian framework. This ensures that the injected nodes are similar to the original graph nodes, implicitly preserving homophily and making the attack more unnoticeable. Unlike previous methods, QUGIA does not rely on surrogate models, thereby avoiding performance degradation and achieving better generalization. Extensive experiments on six real-world datasets with diverse characteristics demonstrate that QUGIA achieves unnoticeable attacks and outperforms state-of-the-art attackers. The code will be released upon acceptance.
Large-scale Time-Varying Portfolio Optimisation using Graph Attention Networks	2025-02-03	Show Apart from assessing individual asset performance, investors in financial markets also need to consider how a set of firms performs collectively as a portfolio. Whereas traditional Markowitz-based mean-variance portfolios are widespread, network-based optimisation techniques offer a more flexible tool to capture complex interdependencies between asset values. However, most of the existing studies do not contain firms at risk of default and remove any firms that drop off indices over a certain time. This is the first study to also incorporate such firms in portfolio optimisation on a large scale. We propose and empirically test a novel method that leverages Graph Attention networks (GATs), a subclass of Graph Neural Networks (GNNs). GNNs, as deep learning-based models, can exploit network data to uncover nonlinear relationships. Their ability to handle high-dimensional data and accommodate customised layers for specific purposes makes them appealing for large-scale problems such as mid- and small-cap portfolio optimisation. This study utilises 30 years of data on mid-cap firms, creating graphs of firms using distance correlation and the Triangulated Maximally Filtered Graph approach. These graphs are the inputs to a GAT model incorporating weight and allocation constraints and a loss function derived from the Sharpe ratio, thus focusing on maximising portfolio risk-adjusted returns. This new model is benchmarked against a network characteristic-based portfolio, a mean variance-based portfolio, and an equal-weighted portfolio. The results show that the portfolio produced by the GAT-based model outperforms all benchmarks and is consistently superior to other strategies over a long period, while also being informative of market dynamics.	39 pa... 39 pages, 10 figures, v2
Self-supervised Subgraph Neural Network With Deep Reinforcement Walk Exploration	2025-02-03	Show Graph data, with its structurally variable nature, represents complex real-world phenomena like chemical compounds, protein structures, and social networks. Traditional Graph Neural Networks (GNNs) primarily utilize the message-passing mechanism, but their expressive power is limited and their prediction lacks explainability. To address these limitations, researchers have focused on graph substructures. Subgraph neural networks (SGNNs) and GNN explainers have emerged as potential solutions, but each has its limitations. SGNNs computes graph representations based on the bags of subgraphs to enhance the expressive power. However, they often rely on predefined algorithm-based sampling strategies, which is inefficient. GNN explainers adopt data-driven approaches to generate important subgraphs to provide explanation. Nevertheless, their explanation is difficult to be translated into practical improvements on GNNs. To overcome these issues, we propose a novel self-supervised framework that integrates SGNNs with the generation approach of GNN explainers, named the Reinforcement Walk Exploration SGNN (RWE-SGNN). Our approach features a sampling model trained in an explainer fashion, optimizing subgraphs to enhance model performance. To achieve a data-driven sampling approach, unlike traditional subgraph generation approaches, we propose a novel walk exploration process, which efficiently extracts important substructures, simplifying the embedding process and avoiding isomorphism problems. Moreover, we prove that our proposed walk exploration process has equivalent generation capability to the traditional subgraph generation process. Experimental results on various graph datasets validate the effectiveness of our proposed method, demonstrating significant improvements in performance and precision.	20 pages, 5 figures
GNN-DT: Graph Neural Network Enhanced Decision Transformer for Efficient Optimization in Dynamic Environments	2025-02-03	Show Reinforcement Learning (RL) methods used for solving real-world optimization problems often involve dynamic state-action spaces, larger scale, and sparse rewards, leading to significant challenges in convergence, scalability, and efficient exploration of the solution space. This study introduces GNN-DT, a novel Decision Transformer (DT) architecture that integrates Graph Neural Network (GNN) embedders with a novel residual connection between input and output tokens crucial for handling dynamic environments. By learning from previously collected trajectories, GNN-DT reduces dependence on accurate simulators and tackles the sparse rewards limitations of online RL algorithms. We evaluate GNN-DT on the complex electric vehicle (EV) charging optimization problem and prove that its performance is superior and requires significantly fewer training trajectories, thus improving sample efficiency compared to existing DT baselines. Furthermore, GNN-DT exhibits robust generalization to unseen environments and larger action spaces, addressing a critical gap in prior DT-based approaches
E2Former: A Linear-time Efficient and Equivariant Transformer for Scalable Molecular Modeling	2025-02-03	Show Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(	\mathcal{E}
FireCastNet: Earth-as-a-Graph for Seasonal Fire Prediction	2025-02-03	Show With climate change expected to exacerbate fire weather conditions, the accurate and timely anticipation of wildfires becomes increasingly crucial for disaster mitigation. In this study, we utilize SeasFire, a comprehensive global wildfire dataset with climate, vegetation, oceanic indices, and human-related variables, to enable seasonal wildfire forecasting with machine learning. For the predictive analysis, we present FireCastNet, a novel architecture which combines a 3D convolutional encoder with GraphCast, originally developed for global short-term weather forecasting using graph neural networks. FireCastNet is trained to capture the context leading to wildfires, at different spatial and temporal scales. Our investigation focuses on assessing the effectiveness of our model in predicting the presence of burned areas at varying forecasting time horizons globally, extending up to six months into the future, and on how different spatial or/and temporal context affects the performance. Our findings demonstrate the potential of deep learning models in seasonal fire forecasting; longer input time-series leads to more robust predictions, while integrating spatial information to capture wildfire spatio-temporal dynamics boosts performance. Finally, our results hint that in order to enhance performance at longer forecasting horizons, a larger receptive field spatially needs to be considered.
Transformers trained on proteins can learn to attend to Euclidean distance	2025-02-03	Show While conventional Transformers generally operate on sequence data, they can be used in conjunction with structure models, typically SE(3)-invariant or equivariant graph neural networks (GNNs), for 3D applications such as protein structure modelling. These hybrids typically involve either (1) preprocessing/tokenizing structural features as input for Transformers or (2) taking Transformer embeddings and processing them within a structural representation. However, there is evidence that Transformers can learn to process structural information on their own, such as the AlphaFold3 structural diffusion model. In this work we show that Transformers can function independently as structure models when passed linear embeddings of coordinates. We first provide a theoretical explanation for how Transformers can learn to filter attention as a 3D Gaussian with learned variance. We then validate this theory using both simulated 3D points and in the context of masked token prediction for proteins. Finally, we show that pre-training protein Transformer encoders with structure improves performance on a downstream task, yielding better performance than custom structural models. Together, this work provides a basis for using standard Transformers as hybrid structure-language models.
E(n)-equivariant Graph Neural Cellular Automata	2025-02-03	Show Cellular automata (CAs) are notable computational models exhibiting rich dynamics emerging from the local interaction of cells arranged in a regular lattice. Graph CAs (GCAs) generalise standard CAs by allowing for arbitrary graphs rather than regular lattices, similar to how Graph Neural Networks (GNNs) generalise Convolutional NNs. Recently, Graph Neural CAs (GNCAs) have been proposed as models built on top of standard GNNs that can be trained to approximate the transition rule of any arbitrary GCA. We note that existing GNCAs can violate the locality principle of CAs by leveraging global information and, furthermore, are anisotropic in the sense that their transition rules are not equivariant to isometries of the nodes' spatial locations. However, it is desirable for instances related by such transformations to be treated identically by the model. By replacing standard graph convolutions with E(n)-equivariant ones, we avoid anisotropy by design and propose a class of isotropic automata that we call E(n)-GNCAs. These models are lightweight, but can nevertheless handle large graphs, capture complex dynamics and exhibit emergent self-organising behaviours. We showcase the broad and successful applicability of E(n)-GNCAs on three different tasks: (i) isotropic pattern formation, (ii) graph auto-encoding, and (iii) simulation of E(n)-equivariant dynamical systems.
Can message-passing GNN approximate triangular factorizations of sparse matrices?	2025-02-03	Show We study fundamental limitations of Graph Neural Networks (GNNs) for learning sparse matrix preconditioners. While recent works have shown promising results using GNNs to predict incomplete factorizations, we demonstrate that the local nature of message passing creates inherent barriers for capturing non-local dependencies required for optimal preconditioning. We introduce a new benchmark dataset of matrices where good sparse preconditioners exist but require non-local computations, constructed using both synthetic examples and real-world matrices. Our experimental results show that current GNN architectures struggle to approximate these preconditioners, suggesting the need for new architectural approaches beyond traditional message passing networks. We provide theoretical analysis and empirical evidence to explain these limitations, with implications for the broader use of GNNs in numerical linear algebra.
Leveraging Multi-facet Paths for Heterogeneous Graph Representation Learning	2025-02-03	Show Recent advancements in graph neural networks (GNNs) and heterogeneous GNNs (HGNNs) have advanced node embeddings and relationship learning for various tasks. However, existing methods often rely on domain-specific predefined meta-paths, which are coarse-grained and focus solely on aspects like node type, limiting their ability to capture complex interactions. We introduce MF2Vec, a model that uses multi-faceted (fine-grained) paths instead of predefined meta-paths. MF2Vec extracts paths via random walks and generates multi-faceted vectors, ignoring predefined schemas. This method learns diverse aspects of nodes and their relationships, constructs a homogeneous network, and creates node embeddings for classification, link prediction, and clustering. Extensive experiments show that MF2Vec outperforms existing methods, offering a more flexible and comprehensive framework for analyzing complex networks. The code is available at https://anonymous.4open.science/r/MF2Vec-6ABC.
Learning Traffic Anomalies from Generative Models on Real-Time Observations	2025-02-03	Show Accurate detection of traffic anomalies is crucial for effective urban traffic management and congestion mitigation. We use the Spatiotemporal Generative Adversarial Network (STGAN) framework combining Graph Neural Networks and Long Short-Term Memory networks to capture complex spatial and temporal dependencies in traffic data. We apply STGAN to real-time, minute-by-minute observations from 42 traffic cameras across Gothenburg, Sweden, collected over several months in 2020. The images are processed to compute a flow metric representing vehicle density, which serves as input for the model. Training is conducted on data from April to November 2020, and validation is performed on a separate dataset from November 14 to 23, 2020. Our results demonstrate that the model effectively detects traffic anomalies with high precision and low false positive rates. The detected anomalies include camera signal interruptions, visual artifacts, and extreme weather conditions affecting traffic flow.
Learning from Linear Algebra: A Graph Neural Network Approach to Preconditioner Design for Conjugate Gradient Solvers	2025-02-03	Show Large linear systems are ubiquitous in modern computational science and engineering. The main recipe for solving them is the use of Krylov subspace iterative methods with well-designed preconditioners. Recently, GNNs have been shown to be a promising tool for designing preconditioners to reduce the overall computational cost of iterative methods by constructing them more efficiently than with classical linear algebra techniques. Preconditioners designed with these approaches cannot outperform those designed with classical methods in terms of the number of iterations in CG. In our work, we recall well-established preconditioners from linear algebra and use them as a starting point for training the GNN to obtain preconditioners that reduce the condition number of the system more significantly than classical preconditioners. Numerical experiments show that our approach outperforms both classical and neural network-based methods for an important class of parametric partial differential equations. We also provide a heuristic justification for the loss function used and show that preconditioners obtained by learning with this loss function reduce the condition number in a more desirable way for CG.
Clarify Confused Nodes via Separated Learning	2025-02-03	Show Graph neural networks (GNNs) have achieved remarkable advances in graph-oriented tasks. However, real-world graphs invariably contain a certain proportion of heterophilous nodes, challenging the homophily assumption of traditional GNNs and hindering their performance. Most existing studies continue to design generic models with shared weights between heterophilous and homophilous nodes. Despite the incorporation of high-order messages or multi-channel architectures, these efforts often fall short. A minority of studies attempt to train different node groups separately but suffer from inappropriate separation metrics and low efficiency. In this paper, we first propose a new metric, termed Neighborhood Confusion (NC), to facilitate a more reliable separation of nodes. We observe that node groups with different levels of NC values exhibit certain differences in intra-group accuracy and visualized embeddings. These pave the way for Neighborhood Confusion-guided Graph Convolutional Network (NCGCN), in which nodes are grouped by their NC values and accept intra-group weight sharing and message passing. Extensive experiments on both homophilous and heterophilous benchmarks demonstrate that our framework can effectively separate nodes and yield significant performance improvement compared to the latest methods. The source code will be available in https://github.com/GISec-Team/NCGNN.	Accep... Accepted by IEEE Transactions on Pattern Analysis and Machine Intelligence
Boosting Graph Robustness Against Backdoor Attacks: An Over-Similarity Perspective	2025-02-03	Show Graph Neural Networks (GNNs) have achieved notable success in tasks such as social and transportation networks. However, recent studies have highlighted the vulnerability of GNNs to backdoor attacks, raising significant concerns about their reliability in real-world applications. Despite initial efforts to defend against specific graph backdoor attacks, existing defense methods face two main challenges: either the inability to establish a clear distinction between triggers and clean nodes, resulting in the removal of many clean nodes, or the failure to eliminate the impact of triggers, making it challenging to restore the target nodes to their pre-attack state. Through empirical analysis of various existing graph backdoor attacks, we observe that the triggers generated by these methods exhibit over-similarity in both features and structure. Based on this observation, we propose a novel graph backdoor defense method SimGuard. We first utilizes a similarity-based metric to detect triggers and then employs contrastive learning to train a backdoor detector that generates embeddings capable of separating triggers from clean nodes, thereby improving detection efficiency. Extensive experiments conducted on real-world datasets demonstrate that our proposed method effectively defends against various graph backdoor attacks while preserving performance on clean nodes. The code will be released upon acceptance.
PerfSeer: An Efficient and Accurate Deep Learning Models Performance Predictor	2025-02-03	Show Predicting the performance of deep learning (DL) models, such as execution time and resource utilization, is crucial for Neural Architecture Search (NAS), DL cluster schedulers, and other technologies that advance deep learning. The representation of a model is the foundation for its performance prediction. However, existing methods cannot comprehensively represent diverse model configurations, resulting in unsatisfactory accuracy. To address this, we represent a model as a graph that includes the topology, along with the node, edge, and global features, all of which are crucial for effectively capturing the performance of the model. Based on this representation, we propose PerfSeer, a novel predictor that uses a Graph Neural Network (GNN)-based performance prediction model, SeerNet. SeerNet fully leverages the topology and various features, while incorporating optimizations such as Synergistic Max-Mean aggregation (SynMM) and Global-Node Perspective Boost (GNPB) to capture the critical performance information more effectively, enabling it to predict the performance of models accurately. Furthermore, SeerNet can be extended to SeerNet-Multi by using Project Conflicting Gradients (PCGrad), enabling efficient simultaneous prediction of multiple performance metrics without significantly affecting accuracy. We constructed a dataset containing performance metrics for 53k+ model configurations, including execution time, memory usage, and Streaming Multiprocessor (SM) utilization during both training and inference. The evaluation results show that PerfSeer outperforms nn-Meter, Brp-NAS, and DIPPM.
Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity	2025-02-03	Show Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost-driven by high-order tensor product (TP) operations-restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network that incorporates adaptive sparsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70 percent. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact.
Learning Efficient Positional Encodings with Graph Neural Networks	2025-02-03	Show Positional encodings (PEs) are essential for effective graph representation learning because they provide position awareness in inherently position-agnostic transformer architectures and increase the expressive capacity of Graph Neural Networks (GNNs). However, designing powerful and efficient PEs for graphs poses significant challenges due to the absence of canonical node ordering and the scale of the graph. {In this work, we identify four key properties that graph PEs should satisfy}: stability, expressive power, scalability, and genericness. We find that existing eigenvector-based PE methods often fall short of jointly satisfying these criteria. To address this gap, we introduce PEARL, a novel framework of learnable PEs for graphs. Our primary insight is that message-passing GNNs function as nonlinear mappings of eigenvectors, enabling the design of GNN architectures for generating powerful and efficient PEs. A crucial challenge lies in initializing node attributes in a manner that is both expressive and permutation equivariant. We tackle this by initializing GNNs with random node inputs or standard basis vectors, thereby unlocking the expressive power of message-passing operations, while employing statistical pooling functions to maintain permutation equivariance. Our analysis demonstrates that PEARL approximates equivariant functions of eigenvectors with linear complexity, while rigorously establishing its stability and high expressive power. Experimental evaluations show that PEARL outperforms lightweight versions of eigenvector-based PEs and achieves comparable performance to full eigenvector-based PEs, but with one or two orders of magnitude lower complexity. Our code is available at https://github.com/ehejin/Pearl-PE.
GFM-RAG: Graph Foundation Model for Retrieval Augmented Generation	2025-02-03	Show Retrieval-augmented generation (RAG) has proven effective in integrating knowledge into large language models (LLMs). However, conventional RAGs struggle to capture complex relationships between pieces of knowledge, limiting their performance in intricate reasoning that requires integrating knowledge from multiple sources. Recently, graph-enhanced retrieval augmented generation (GraphRAG) builds graph structure to explicitly model these relationships, enabling more effective and efficient retrievers. Nevertheless, its performance is still hindered by the noise and incompleteness within the graph structure. To address this, we introduce GFM-RAG, a novel graph foundation model (GFM) for retrieval augmented generation. GFM-RAG is powered by an innovative graph neural network that reasons over graph structure to capture complex query-knowledge relationships. The GFM with 8M parameters undergoes a two-stage training process on large-scale datasets, comprising 60 knowledge graphs with over 14M triples and 700k documents. This results in impressive performance and generalizability for GFM-RAG, making it the first graph foundation model applicable to unseen datasets for retrieval without any fine-tuning required. Extensive experiments on three multi-hop QA datasets and seven domain-specific RAG datasets demonstrate that GFM-RAG achieves state-of-the-art performance while maintaining efficiency and alignment with neural scaling laws, highlighting its potential for further improvement.	19 pages, 6 figures
Dynamic Graph Unlearning: A General and Efficient Post-Processing Method via Gradient Transformation	2025-02-03	Show Dynamic graph neural networks (DGNNs) have emerged and been widely deployed in various web applications (e.g., Reddit) to serve users (e.g., personalized content delivery) due to their remarkable ability to learn from complex and dynamic user interaction data. Despite benefiting from high-quality services, users have raised privacy concerns, such as misuse of personal data (e.g., dynamic user-user/item interaction) for model training, requiring DGNNs to forget'' their data to meet AI governance laws (e.g., the right to be forgotten'' in GDPR). However, current static graph unlearning studies cannot \textit{unlearn dynamic graph elements} and exhibit limitations such as the model-specific design or reliance on pre-processing, which disenable their practicability in dynamic graph unlearning. To this end, we study the dynamic graph unlearning for the first time and propose an effective, efficient, general, and post-processing method to implement DGNN unlearning. Specifically, we first formulate dynamic graph unlearning in the context of continuous-time dynamic graphs, and then propose a method called Gradient Transformation that directly maps the unlearning request to the desired parameter update. Comprehensive evaluations on six real-world datasets and state-of-the-art DGNN backbones demonstrate its effectiveness (e.g., limited drop or obvious improvement in utility) and efficiency (e.g., 7.23$\times$ speed-up) advantages. Additionally, our method has the potential to handle future unlearning requests with significant performance gains (e.g., 32.59$\times$ speed-up).	Accep... Accepted by the 2025 ACM Web Conference (WWW)
Analysis of static and dynamic batching algorithms for graph neural networks	2025-02-02	Show Graph neural networks (GNN) have shown promising results for several domains such as materials science, chemistry, and the social sciences. GNN models often contain millions of parameters, and like other neural network (NN) models, are often fed only a fraction of the graphs that make up the training dataset in batches to update model parameters. The effect of batching algorithms on training time and model performance has been thoroughly explored for NNs but not yet for GNNs. We analyze two different batching algorithms for graph based models, namely static and dynamic batching. We use the Jraph library built on JAX to perform our experiments, where we compare the two batching methods for two datasets, the QM9 dataset of small molecules and the AFLOW materials database. Our experiments show that significant training time savings can be found from changing the batching algorithm, but the fastest algorithm depends on the data, model, batch size and number of training steps run. Experiments show no significant difference in model learning between the algorithms.
Learning and Reconstructing Conflicts in O-RAN: A Graph Neural Network Approach	2025-02-02	Show The Open Radio Access Network (O-RAN) architecture enables the deployment of third-party applications on the RAN Intelligent Controllers (RICs). However, the operation of third-party applications in the Near Real-Time RIC (Near-RT RIC), known as xApps, may result in conflicting interactions. Each xApp can independently modify the same control parameters to achieve distinct outcomes, which has the potential to cause performance degradation and network instability. The current conflict detection and mitigation solutions in the literature assume that all conflicts are known a priori, which does not always hold due to complex and often hidden relationships between control parameters and Key Performance Indicators (KPIs). In this paper, we introduce the first data-driven method for reconstructing and labeling conflict graphs in O-RAN. Specifically, we leverage GraphSAGE, an inductive learning framework, to dynamically learn the hidden relationships between xApps, parameters, and KPIs. Our numerical results, based on a conflict model used in the O-RAN conflict management literature, demonstrate that our proposed method can effectively reconstruct conflict graphs and identify the conflicts defined by the O-RAN Alliance.
BrainOOD: Out-of-distribution Generalizable Brain Network Analysis	2025-02-02	Show In neuroscience, identifying distinct patterns linked to neurological disorders, such as Alzheimer's and Autism, is critical for early diagnosis and effective intervention. Graph Neural Networks (GNNs) have shown promising in analyzing brain networks, but there are two major challenges in using GNNs: (1) distribution shifts in multi-site brain network data, leading to poor Out-of-Distribution (OOD) generalization, and (2) limited interpretability in identifying key brain regions critical to neurological disorders. Existing graph OOD methods, while effective in other domains, struggle with the unique characteristics of brain networks. To bridge these gaps, we introduce BrainOOD, a novel framework tailored for brain networks that enhances GNNs' OOD generalization and interpretability. BrainOOD framework consists of a feature selector and a structure extractor, which incorporates various auxiliary losses including an improved Graph Information Bottleneck (GIB) objective to recover causal subgraphs. By aligning structure selection across brain networks and filtering noisy features, BrainOOD offers reliable interpretations of critical brain regions. Our approach outperforms 16 existing methods and improves generalization to OOD subjects by up to 8.5%. Case studies highlight the scientific validity of the patterns extracted, which aligns with the findings in known neuroscience literature. We also propose the first OOD brain network benchmark, which provides a foundation for future research in this field. Our code is available at https://github.com/AngusMonroe/BrainOOD.
UniGraph2: Learning a Unified Embedding Space to Bind Multimodal Graphs	2025-02-02	Show Existing foundation models, such as CLIP, aim to learn a unified embedding space for multimodal data, enabling a wide range of downstream web-based applications like search, recommendation, and content classification. However, these models often overlook the inherent graph structures in multimodal datasets, where entities and their relationships are crucial. Multimodal graphs (MMGs) represent such graphs where each node is associated with features from different modalities, while the edges capture the relationships between these entities. On the other hand, existing graph foundation models primarily focus on text-attributed graphs (TAGs) and are not designed to handle the complexities of MMGs. To address these limitations, we propose UniGraph2, a novel cross-domain graph foundation model that enables general representation learning on MMGs, providing a unified embedding space. UniGraph2 employs modality-specific encoders alongside a graph neural network (GNN) to learn a unified low-dimensional embedding space that captures both the multimodal information and the underlying graph structure. We propose a new cross-domain multi-graph pre-training algorithm at scale to ensure effective transfer learning across diverse graph domains and modalities. Additionally, we adopt a Mixture of Experts (MoE) component to align features from different domains and modalities, ensuring coherent and robust embeddings that unify the information across modalities. Extensive experiments on a variety of multimodal graph tasks demonstrate that UniGraph2 significantly outperforms state-of-the-art models in tasks such as representation learning, transfer learning, and multimodal generative tasks, offering a scalable and flexible solution for learning on MMGs.	WWW 2025
AGNNCert: Defending Graph Neural Networks against Arbitrary Perturbations with Deterministic Certification	2025-02-02	Show Graph neural networks (GNNs) achieve the state-of-the-art on graph-relevant tasks such as node and graph classification. However, recent works show GNNs are vulnerable to adversarial perturbations include the perturbation on edges, nodes, and node features, the three components forming a graph. Empirical defenses against such attacks are soon broken by adaptive ones. While certified defenses offer robustness guarantees, they face several limitations: 1) almost all restrict the adversary's capability to only one type of perturbation, which is impractical; 2) all are designed for a particular GNN task, which limits their applicability; and 3) the robustness guarantees of all methods except one are not 100% accurate. We address all these limitations by developing AGNNCert, the first certified defense for GNNs against arbitrary (edge, node, and node feature) perturbations with deterministic robustness guarantees, and applicable to the two most common node and graph classification tasks. AGNNCert also encompass existing certified defenses as special cases. Extensive evaluations on multiple benchmark node/graph classification datasets and two real-world graph datasets, and multiple GNNs validate the effectiveness of AGNNCert to provably defend against arbitrary perturbations. AGNNCert also shows its superiority over the state-of-the-art certified defenses against the individual edge perturbation and node perturbation.	Accep... Accepted by Usenix Security 2025
DeepGate4: Efficient and Effective Representation Learning for Circuit Design at Scale	2025-02-02	Show Circuit representation learning has become pivotal in electronic design automation, enabling critical tasks such as testability analysis, logic reasoning, power estimation, and SAT solving. However, existing models face significant challenges in scaling to large circuits due to limitations like over-squashing in graph neural networks and the quadratic complexity of transformer-based models. To address these issues, we introduce DeepGate4, a scalable and efficient graph transformer specifically designed for large-scale circuits. DeepGate4 incorporates several key innovations: (1) an update strategy tailored for circuit graphs, which reduce memory complexity to sub-linear and is adaptable to any graph transformer; (2) a GAT-based sparse transformer with global and local structural encodings for AIGs; and (3) an inference acceleration CUDA kernel that fully exploit the unique sparsity patterns of AIGs. Our extensive experiments on the ITC99 and EPFL benchmarks show that DeepGate4 significantly surpasses state-of-the-art methods, achieving 15.5% and 31.1% performance improvements over the next-best models. Furthermore, the Fused-DeepGate4 variant reduces runtime by 35.1% and memory usage by 46.8%, making it highly efficient for large-scale circuit analysis. These results demonstrate the potential of DeepGate4 to handle complex EDA tasks while offering superior scalability and efficiency.
Converting Transformers into DGNNs Form	2025-02-01	Show Recent advances in deep learning have established Transformer architectures as the predominant modeling paradigm. Central to the success of Transformers is the self-attention mechanism, which scores the similarity between query and key matrices to modulate a value matrix. This operation bears striking similarities to digraph convolution, prompting an investigation into whether digraph convolution could serve as an alternative to self-attention. In this study, we formalize this concept by introducing a synthetic unitary digraph convolution based on the digraph Fourier transform. The resulting model, which we term Converter, effectively converts a Transformer into a Directed Graph Neural Network (DGNN) form. We have tested Converter on Long-Range Arena benchmark, long document classification, and DNA sequence-based taxonomy classification. Our experimental results demonstrate that Converter achieves superior performance while maintaining computational efficiency and architectural simplicity, which establishes it as a lightweight yet powerful Transformer variant.	21 pa... 21 pages, 3 figures, and 8 tables
Enhancing Link Prediction with Fuzzy Graph Attention Networks and Dynamic Negative Sampling	2025-02-01	Show Link prediction is crucial for understanding complex networks but traditional Graph Neural Networks (GNNs) often rely on random negative sampling, leading to suboptimal performance. This paper introduces Fuzzy Graph Attention Networks (FGAT), a novel approach integrating fuzzy rough sets for dynamic negative sampling and enhanced node feature aggregation. Fuzzy Negative Sampling (FNS) systematically selects high-quality negative edges based on fuzzy similarities, improving training efficiency. FGAT layer incorporates fuzzy rough set principles, enabling robust and discriminative node representations. Experiments on two research collaboration networks demonstrate FGAT's superior link prediction accuracy, outperforming state-of-the-art baselines by leveraging the power of fuzzy rough sets for effective negative sampling and node feature learning.	Accepted to ISMSI'25
Graph Data Management and Graph Machine Learning: Synergies and Opportunities	2025-02-01	Show The ubiquity of machine learning, particularly deep learning, applied to graphs is evident in applications ranging from cheminformatics (drug discovery) and bioinformatics (protein interaction prediction) to knowledge graph-based query answering, fraud detection, and social network analysis. Concurrently, graph data management deals with the research and development of effective, efficient, scalable, robust, and user-friendly systems and algorithms for storing, processing, and analyzing vast quantities of heterogeneous and complex graph data. Our survey provides a comprehensive overview of the synergies between graph data management and graph machine learning, illustrating how they intertwine and mutually reinforce each other across the entire spectrum of the graph data science and machine learning pipeline. Specifically, the survey highlights two crucial aspects: (1) How graph data management enhances graph machine learning, including contributions such as improved graph neural network performance through graph data cleaning, scalable graph embedding, efficient graph-based vector data management, robust graph neural networks, user-friendly explainability methods; and (2) how graph machine learning, in turn, aids in graph data management, with a focus on applications like query answering over knowledge graphs and various data science tasks. We discuss pertinent open problems and delineate crucial research directions.	15 pages, 1 figure
GraphTeam: Facilitating Large Language Model-based Graph Analysis via Multi-Agent Collaboration	2025-02-01	Show Graphs are widely used for modeling relational data in real-world scenarios, such as social networks and urban computing. Existing LLM-based graph analysis approaches either integrate graph neural networks (GNNs) for specific machine learning tasks, limiting their transferability, or rely solely on LLMs' internal reasoning ability, resulting in suboptimal performance. To address these limitations, we take advantage of recent advances in LLM-based agents, which have shown capabilities of utilizing external knowledge or tools for problem solving. By simulating human problem-solving strategies such as analogy and collaboration, we propose a multi-agent system based on LLMs named GraphTeam, for graph analysis. GraphTeam consists of five LLM-based agents from three modules, and the agents with different specialities can collaborate with each other to address complex problems. Specifically, (1) input-output normalization module: the question agent extracts and refines four key arguments from the original question, facilitating the problem understanding, and the answer agent organizes the results to meet the output requirement; (2) external knowledge retrieval module: we first build a knowledge base consisting of relevant documentation and experience information, and then the search agent retrieves the most relevant entries for each question. (3) problem-solving module: given the retrieved information from search agent, the coding agent uses established algorithms via programming to generate solutions, and in case the coding agent does not work, the reasoning agent will directly compute the results without programming. Extensive experiments on six graph analysis benchmarks demonstrate that GraphTeam achieves state-of-the-art performance with an average 25.85% improvement over the best baseline in terms of accuracy. The code and data are available at https://github.com/BUPT-GAMMA/GraphTeam.
Spectro-Riemannian Graph Neural Networks	2025-02-01	Show Can integrating spectral and curvature signals unlock new potential in graph representation learning? Non-Euclidean geometries, particularly Riemannian manifolds such as hyperbolic (negative curvature) and spherical (positive curvature), offer powerful inductive biases for embedding complex graph structures like scale-free, hierarchical, and cyclic patterns. Meanwhile, spectral filtering excels at processing signal variations across graphs, making it effective in homophilic and heterophilic settings. Leveraging both can significantly enhance the learned representations. To this end, we propose Spectro-Riemannian Graph Neural Networks (CUSP) - the first graph representation learning paradigm that unifies both CUrvature (geometric) and SPectral insights. CUSP is a mixed-curvature spectral GNN that learns spectral filters to optimize node embeddings in products of constant-curvature manifolds (hyperbolic, spherical, and Euclidean). Specifically, CUSP introduces three novel components: (a) Cusp Laplacian, an extension of the traditional graph Laplacian based on Ollivier-Ricci curvature, designed to capture the curvature signals better; (b) Cusp Filtering, which employs multiple Riemannian graph filters to obtain cues from various bands in the eigenspectrum; and (c) Cusp Pooling, a hierarchical attention mechanism combined with a curvature-based positional encoding to assess the relative importance of differently curved substructures in our graph. Empirical evaluation across eight homophilic and heterophilic datasets demonstrates the superiority of CUSP in node classification and link prediction tasks, with a gain of up to 5.3% over state-of-the-art models.	ICLR 2025
Discovering robust biomarkers of psychiatric disorders from resting-state functional MRI via graph neural networks: A systematic review	2025-02-01	Show Graph neural networks (GNN) have emerged as a popular tool for modelling functional magnetic resonance imaging (fMRI) datasets. Many recent studies have reported significant improvements in disorder classification performance via more sophisticated GNN designs and highlighted salient features that could be potential biomarkers of the disorder. However, existing methods of evaluating their robustness are often limited to cross-referencing with existing literature, which is a subjective and inconsistent process. In this review, we provide an overview of how GNN and model explainability techniques (specifically, feature attributors) have been applied to fMRI datasets for disorder prediction tasks, with an emphasis on evaluating the robustness of potential biomarkers produced for psychiatric disorders. Then, 65 studies using GNNs that reported potential fMRI biomarkers for psychiatric disorders (attention-deficit hyperactivity disorder, autism spectrum disorder, major depressive disorder, schizophrenia) published before 9 October 2024 were identified from 2 online databases (Scopus, PubMed). We found that while most studies have performant models, salient features highlighted in these studies (as determined by feature attribution scores) vary greatly across studies on the same disorder. Reproducibility of biomarkers is only limited to a small subset at the level of regions and few transdiagnostic biomarkers were identified. To address these issues, we suggest establishing new standards that are based on objective evaluation metrics to determine the robustness of these potential biomarkers. We further highlight gaps in the existing literature and put together a prediction-attribution-evaluation framework that could set the foundations for future research on discovering robust biomarkers of psychiatric disorders via GNNs.
OneForecast: A Universal Framework for Global and Regional Weather Forecasting	2025-02-01	Show Accurate weather forecasts are important for disaster prevention, agricultural planning, and water resource management. Traditional numerical weather prediction (NWP) methods offer physically interpretable high-accuracy predictions but are computationally expensive and fail to fully leverage rapidly growing historical data. In recent years, deep learning methods have made significant progress in weather forecasting, but challenges remain, such as balancing global and regional high-resolution forecasts, excessive smoothing in extreme event predictions, and insufficient dynamic system modeling. To address these issues, this paper proposes a global-regional nested weather forecasting framework based on graph neural networks (GNNs). By combining a dynamic system perspective with multi-grid theory, we construct a multi-scale graph structure and densify the target region to capture local high-frequency features. We introduce an adaptive information propagation mechanism, using dynamic gating units to deeply integrate node and edge features for more accurate extreme event forecasting. For high-resolution regional forecasts, we propose a neural nested grid method to mitigate boundary information loss. Experimental results show that the proposed method performs excellently across global to regional scales and short-term to long-term forecasts, especially in extreme event predictions (e.g., typhoons), significantly improving forecast accuracy. Our codes are available at https://github.com/YuanGao-YG/OneForecast.
BrainMAP: Learning Multiple Activation Pathways in Brain Networks	2025-02-01	Show Functional Magnetic Resonance Image (fMRI) is commonly employed to study human brain activity, since it offers insight into the relationship between functional fluctuations and human behavior. To enhance analysis and comprehension of brain activity, Graph Neural Networks (GNNs) have been widely applied to the analysis of functional connectivities (FC) derived from fMRI data, due to their ability to capture the synergistic interactions among brain regions. However, in the human brain, performing complex tasks typically involves the activation of certain pathways, which could be represented as paths across graphs. As such, conventional GNNs struggle to learn from these pathways due to the long-range dependencies of multiple pathways. To address these challenges, we introduce a novel framework BrainMAP to learn Multiple Activation Pathways in Brain networks. BrainMAP leverages sequential models to identify long-range correlations among sequentialized brain regions and incorporates an aggregation module based on Mixture of Experts (MoE) to learn from multiple pathways. Our comprehensive experiments highlight BrainMAP's superior performance. Furthermore, our framework enables explanatory analyses of crucial brain regions involved in tasks. Our code is provided at https://github.com/LzyFischer/Graph-Mamba.	AAAI 2025
Learning-Based Joint Antenna Selection and Precoding Design for Cell-Free MIMO Networks	2025-02-01	Show This paper considers a downlink cell-free multiple-input multiple-output (MIMO) network in which multiple multi-antenna access points (APs) serve multiple users via coherent joint transmission. In order to reduce the energy consumption by radio frequency components, each AP selects a subset of antennas for downlink data transmission after estimating the channel state information (CSI). We aim to maximize the sum spectral efficiency by jointly optimizing the antenna selection and precoding design. To alleviate the fronthaul overhead and enable real-time network operation, we propose a distributed scalable machine learning algorithm. In particular, at each AP, we deploy a convolutional neural network (CNN) for antenna selection and a graph neural network (GNN) for precoding design. Different from conventional centralized solutions that require a large amount of CSI and signaling exchange among the APs, the proposed distributed machine learning algorithm takes only locally estimated CSI as input. With well-trained learning models, it is shown that the proposed algorithm significantly outperforms the distributed baseline schemes and achieves a sum spectral efficiency comparable to its centralized counterpart.	This ... This work has been submitted to the IEEE for possible publication
Graph Classification Gaussian Processes via Hodgelet Spectral Features	2025-02-01	Show The problem of classifying graphs is ubiquitous in machine learning. While it is standard to apply graph neural networks or graph kernel methods, Gaussian processes can be employed by transforming spatial features from the graph domain into spectral features in the Euclidean domain, and using them as the input points of classical kernels. However, this approach currently only takes into account features on vertices, whereas some graph datasets also support features on edges. In this work, we present a Gaussian process-based classification algorithm that can leverage one or both vertex and edges features. Furthermore, we take advantage of the Hodge decomposition to better capture the intricate richness of vertex and edge features, which can be beneficial on diverse tasks.	NeurI... NeurIPS 2024 Workshop on Bayesian Decision-Making and Uncertainty (Spotlight)
How to Make LLMs Strong Node Classifiers?	2025-02-01	Show Language Models (LMs) are increasingly challenging the dominance of domain-specific models, such as Graph Neural Networks (GNNs) and Graph Transformers (GTs), in graph learning tasks. Following this trend, we propose a novel approach that empowers off-the-shelf LMs to achieve performance comparable to state-of-the-art (SOTA) GNNs on node classification tasks, without requiring any architectural modification. By preserving the LM's original architecture, our approach retains a key benefit of LM instruction tuning: the ability to jointly train on diverse datasets, fostering greater flexibility and efficiency. To achieve this, we introduce two key augmentation strategies: (1) Enriching LMs' input using topological and semantic retrieval methods, which provide richer contextual information, and (2) guiding the LMs' classification process through a lightweight GNN classifier that effectively prunes class candidates. Our experiments on real-world datasets show that backbone Flan-T5 LMs equipped with these augmentation strategies outperform SOTA text-output node classifiers and are comparable to top-performing vector-output node classifiers. By bridging the gap between specialized node classifiers and general LMs, this work paves the way for more versatile and widely applicable graph learning models. We will open-source the code upon publication.
GraphMinNet: Learning Dependencies in Graphs with Light Complexity Minimal Architecture	2025-02-01	Show Graph Neural Networks (GNNs) have demonstrated remarkable success in various applications, yet they often struggle to capture long-range dependencies (LRD) effectively. This paper introduces GraphMinNet, a novel GNN architecture that generalizes the idea of minimal Gated Recurrent Units to graph-structured data. Our approach achieves efficient LRD modeling with linear computational complexity while maintaining permutation equivariance and stability. The model incorporates both structural and positional information through a unique combination of feature and positional encodings, leading to provably stronger expressiveness than the 1-WL test. Theoretical analysis establishes that GraphMinNet maintains non-decaying gradients over long distances, ensuring effective long-range information propagation. Extensive experiments on ten diverse datasets, including molecular graphs, image graphs, and synthetic networks, demonstrate that GraphMinNet achieves state-of-the-art performance while being computationally efficient. Our results show superior performance on 6 out of 10 datasets and competitive results on the others, validating the effectiveness of our approach in capturing both local and global graph structures.
On the Effectiveness of Random Weights in Graph Neural Networks	2025-01-31	Show Graph Neural Networks (GNNs) have achieved remarkable success across diverse tasks on graph-structured data, primarily through the use of learned weights in message passing layers. In this paper, we demonstrate that random weights can be surprisingly effective, achieving performance comparable to end-to-end training counterparts, across various tasks and datasets. Specifically, we show that by replacing learnable weights with random weights, GNNs can retain strong predictive power, while significantly reducing training time by up to 6$\times$ and memory usage by up to 3$\times$. Moreover, the random weights combined with our construction yield random graph propagation operators, which we show to reduce the problem of feature rank collapse in GNNs. These understandings and empirical results highlight random weights as a lightweight and efficient alternative, offering a compelling perspective on the design and training of GNN architectures.
Demystifying MPNNs: Message Passing as Merely Efficient Matrix Multiplication	2025-01-31	Show While Graph Neural Networks (GNNs) have achieved remarkable success, their design largely relies on empirical intuition rather than theoretical understanding. In this paper, we present a comprehensive analysis of GNN behavior through three fundamental aspects: (1) we establish that \textbf{$k$-layer} Message Passing Neural Networks efficiently aggregate \textbf{$k$-hop} neighborhood information through iterative computation, (2) analyze how different loop structures influence neighborhood computation, and (3) examine behavior across structure-feature hybrid and structure-only tasks. For deeper GNNs, we demonstrate that gradient-related issues, rather than just over-smoothing, can significantly impact performance in sparse graphs. We also analyze how different normalization schemes affect model performance and how GNNs make predictions with uniform node features, providing a theoretical framework that bridges the gap between empirical success and theoretical understanding.
Node Classification and Search on the Rubik's Cube Graph with GNNs	2025-01-31	Show This study focuses on the application of deep geometric models to solve the 3x3x3 Rubik's Cube. We begin by discussing the cube's graph representation and defining distance as the model's optimization objective. The distance approximation task is reformulated as a node classification problem, effectively addressed using Graph Neural Networks (GNNs). After training the model on a random subgraph, the predicted classes are used to construct a heuristic for $A^*$ search. We conclude with experiments comparing our heuristic to that of the DeepCubeA model.
RIGNO: A Graph-based framework for robust and accurate operator learning for PDEs on arbitrary domains	2025-01-31	Show Learning the solution operators of PDEs on arbitrary domains is challenging due to the diversity of possible domain shapes, in addition to the often intricate underlying physics. We propose an end-to-end graph neural network (GNN) based neural operator to learn PDE solution operators from data on point clouds in arbitrary domains. Our multi-scale model maps data between input/output point clouds by passing it through a downsampled regional mesh. Many novel elements are also incorporated to ensure resolution invariance and temporal continuity. Our model, termed RIGNO, is tested on a challenging suite of benchmarks, composed of various time-dependent and steady PDEs defined on a diverse set of domains. We demonstrate that RIGNO is significantly more accurate than neural operator baselines and robustly generalizes to unseen spatial resolutions and time instances.
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration	2025-01-31	Show Graph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. By propagating local information to distance particles, Message-passing neural networks (MPNNs) extend the locality concept to model interactions beyond their local neighborhood. Still, this locality precludes modeling long-range effects, such as charge transfer, electrostatic interactions, and dispersion effects, which are critical to adequately describe many real-world systems. In this work, we propose the Charge Equilibration Layer for Long-range Interactions (CELLI) to address the challenging modeling of non-local interactions and the high computational cost of MPNNs. This novel architecture generalizes the fourth-generation high-dimensional neural network (4GHDNN) concept, integrating the charge equilibration (Qeq) method into a model-agnostic building block for modern equivariant GNN potentials. A series of benchmarks show that CELLI can extend the strictly local Allegro architecture to model highly non-local interactions and charge transfer. Our architecture generalizes to diverse datasets and large structures, achieving an accuracy comparable to MPNNs at about twice the computational efficiency.
Understanding Oversmoothing in GNNs as Consensus in Opinion Dynamics	2025-01-31	Show In contrast to classes of neural networks where the learned representations become increasingly expressive with network depth, the learned representations in graph neural networks (GNNs), tend to become increasingly similar. This phenomena, known as oversmoothing, is characterized by learned representations that cannot be reliably differentiated leading to reduced predictive performance. In this paper, we propose an analogy between oversmoothing in GNNs and consensus or agreement in opinion dynamics. Through this analogy, we show that the message passing structure of recent continuous-depth GNNs is equivalent to a special case of opinion dynamics (i.e., linear consensus models) which has been theoretically proven to converge to consensus (i.e., oversmoothing) for all inputs. Using the understanding developed through this analogy, we design a new continuous-depth GNN model based on nonlinear opinion dynamics and prove that our model, which we call behavior-inspired message passing neural network (BIMP) circumvents oversmoothing for general inputs. Through extensive experiments, we show that BIMP is robust to oversmoothing and adversarial attack, and consistently outperforms competitive baselines on numerous benchmarks.	23 pages, 3 figures