Expose kmeans to python

cpp/CMakeLists.txt

@@ -688,6 +688,7 @@ target_compile_definitions(cuvs::cuvs INTERFACE $<$<BOOL:${CUVS_NVTX}>:NVTX_ENAB
     add_library(
       cuvs_c SHARED
       src/core/c_api.cpp
+      src/cluster/kmeans_c.cpp
       src/neighbors/brute_force_c.cpp
       src/neighbors/ivf_flat_c.cpp
       src/neighbors/ivf_pq_c.cpp

cpp/include/cuvs/cluster/kmeans.h

@@ -0,0 +1,201 @@
+/*
+ * Copyright (c) 2025, NVIDIA CORPORATION.
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ *     http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+
+#include <cuvs/core/c_api.h>
+#include <cuvs/distance/distance.h>
+#include <dlpack/dlpack.h>
+#include <stdint.h>
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+enum cuvsKMeansInitMethod {
+  /**
+   * Sample the centroids using the kmeans++ strategy
+   */
+  KMeansPlusPlus,
+
+  /**
+   * Sample the centroids uniformly at random
+   */
+  Random,
+
+  /**
+   * User provides the array of initial centroids
+   */
+  Array
+};
+
+/**
+ * @brief Hyper-parameters for the kmeans algorithm
+ */
+struct cuvsKMeansParams {
+  cuvsDistanceType metric;
+
+  /**
+   * The number of clusters to form as well as the number of centroids to generate (default:8).
+   */
+  int n_clusters;
+
+  /**
+   * Method for initialization, defaults to k-means++:
+   *  - cuvsKMeansInitMethod::KMeansPlusPlus (k-means++): Use scalable k-means++ algorithm
+   * to select the initial cluster centers.
+   *  - cuvsKMeansInitMethod::Random (random): Choose 'n_clusters' observations (rows) at
+   * random from the input data for the initial centroids.
+   *  - cuvsKMeansInitMethod::Array (ndarray): Use 'centroids' as initial cluster centers.
+   */
+  cuvsKMeansInitMethod init;
+
+  /**
+   * Maximum number of iterations of the k-means algorithm for a single run.
+   */
+  int max_iter;
+
+  /**
+   * Relative tolerance with regards to inertia to declare convergence.
+   */
+  double tol;
+
+  /**
+   * Number of instance k-means algorithm will be run with different seeds.
+   */
+  int n_init;
+
+  /**
+   * Oversampling factor for use in the k-means|| algorithm
+   */
+  double oversampling_factor;
+
+  /**
+   * batch_samples and batch_centroids are used to tile 1NN computation which is
+   * useful to optimize/control the memory footprint
+   * Default tile is [batch_samples x n_clusters] i.e. when batch_centroids is 0
+   * then don't tile the centroids
+   */
+  int batch_samples;
+
+  /**
+   * if 0 then batch_centroids = n_clusters
+   */
+  int batch_centroids;
+
+  bool inertia_check;
+
+  // TODO: handle balanced kmeans
+};
+
+typedef struct cuvsKMeansParams* cuvsKMeansParams_t;
+
+/**
+ * @brief Allocate Scalar Quantizer params, and populate with default values
+ *
+ * @param[in] params cuvsKMeansParams_t to allocate
+ * @return cuvsError_t
+ */
+cuvsError_t cuvsKMeansParamsCreate(cuvsKMeansParams_t* params);
+
+/**
+ * @brief De-allocate Scalar Quantizer params
+ *
+ * @param[in] params
+ * @return cuvsError_t
+ */
+cuvsError_t cuvsKMeansParamsDestroy(cuvsKMeansParams_t params);
+
+/**
+ * @brief Find clusters with k-means algorithm.
+ *
+ *   Initial centroids are chosen with k-means++ algorithm. Empty
+ *   clusters are reinitialized by choosing new centroids with
+ *   k-means++ algorithm.
+ *
+ * @param[in]     res           opaque C handle
+ * @param[in]     params        Parameters for KMeans model.
+ * @param[in]     X             Training instances to cluster. The data must
+ *                              be in row-major format.
+ *                              [dim = n_samples x n_features]
+ * @param[in]     sample_weight Optional weights for each observation in X.
+ *                              [len = n_samples]
+ * @param[inout]  centroids     [in] When init is InitMethod::Array, use
+ *                              centroids as the initial cluster centers.
+ *                              [out] The generated centroids from the
+ *                              kmeans algorithm are stored at the address
+ *                              pointed by 'centroids'.
+ *                              [dim = n_clusters x n_features]
+ * @param[out]    inertia       Sum of squared distances of samples to their
+ *                              closest cluster center.
+ * @param[out]    n_iter        Number of iterations run.
+ */
+cuvsError_t cuvsKMeansFit(cuvsResources_t res,
+                          cuvsKMeansParams_t params,
+                          DLManagedTensor* X,
+                          DLManagedTensor* sample_weight,
+                          DLManagedTensor* centroids,
+                          double* inertia,
+                          int* n_iter);
+
+/**
+ * @brief Predict the closest cluster each sample in X belongs to.
+ *
+ * @param[in]     handle           The raft handle.
+ * @param[in]     params           Parameters for KMeans model.
+ * @param[in]     X                New data to predict.
+ *                                 [dim = n_samples x n_features]
+ * @param[in]     sample_weight    Optional weights for each observation in X.
+ *                                 [len = n_samples]
+ * @param[in]     centroids        Cluster centroids. The data must be in
+ *                                 row-major format.
+ *                                 [dim = n_clusters x n_features]
+ * @param[in]     normalize_weight True if the weights should be normalized
+ * @param[out]    labels           Index of the cluster each sample in X
+ *                                 belongs to.
+ *                                 [len = n_samples]
+ * @param[out]    inertia          Sum of squared distances of samples to
+ *                                 their closest cluster center.
+ */
+cuvsError_t cuvsKMeansPredict(cuvsResources_t res,
+                              cuvsKMeansParams_t params,
+                              DLManagedTensor* X,
+                              DLManagedTensor* sample_weight,
+                              DLManagedTensor* centroids,
+                              DLManagedTensor* labels,
+                              bool normalize_weight,
+                              double* inertia);
+
+/**
+ * @brief Compute cluster cost
+ *
+ * @param[in]  handle         The raft handle
+ * @param[in]  X              Training instances to cluster. The data must
+ *                            be in row-major format.
+ *                            [dim = n_samples x n_features]
+ * @param[in]  centroids      Cluster centroids. The data must be in
+ *                            row-major format.
+ *                            [dim = n_clusters x n_features]
+ * @param[out] cost           Resulting cluster cost
+ *
+ */
+cuvsError_t cuvsKMeansClusterCost(cuvsResources_t res,
+                                  DLManagedTensor* X,
+                                  DLManagedTensor* centroids,
+                                  double* cost);
+#ifdef __cplusplus
+}
+#endif

cpp/include/cuvs/cluster/kmeans.hpp

@@ -104,10 +104,12 @@ struct params : base_params {
    */
   double oversampling_factor = 2.0;
 
-  // batch_samples and batch_centroids are used to tile 1NN computation which is
-  // useful to optimize/control the memory footprint
-  // Default tile is [batch_samples x n_clusters] i.e. when batch_centroids is 0
-  // then don't tile the centroids
+  /**
+   * batch_samples and batch_centroids are used to tile 1NN computation which is
+   * useful to optimize/control the memory footprint
+   * Default tile is [batch_samples x n_clusters] i.e. when batch_centroids is 0
+   * then don't tile the centroids
+   */
   int batch_samples = 1 << 15;
 
   /**
@@ -1089,6 +1091,43 @@ void transform(raft::resources const& handle,
                raft::device_matrix_view<const double, int> X,
                raft::device_matrix_view<const double, int> centroids,
                raft::device_matrix_view<double, int> X_new);
+
+/**
+ * @brief Compute cluster cost
+ *
+ * @param[in]  handle         The raft handle
+ * @param[in]  X              Training instances to cluster. The data must
+ *                            be in row-major format.
+ *                            [dim = n_samples x n_features]
+ * @param[in]  centroids      Cluster centroids. The data must be in
+ *                            row-major format.
+ *                            [dim = n_clusters x n_features]
+ * @param[out] cost           Resulting cluster cost
+ *
+ */
+void cluster_cost(const raft::resources& handle,
+                  raft::device_matrix_view<const float, int> X,
+                  raft::device_matrix_view<const float, int> centroids,
+                  raft::host_scalar_view<float> cost);
+
+/**
+ * @brief Compute cluster cost
+ *
+ * @param[in]  handle         The raft handle
+ * @param[in]  X              Training instances to cluster. The data must
+ *                            be in row-major format.
+ *                            [dim = n_samples x n_features]
+ * @param[in]  centroids      Cluster centroids. The data must be in
+ *                            row-major format.
+ *                            [dim = n_clusters x n_features]
+ * @param[out] cost           Resulting cluster cost
+ *
+ */
+void cluster_cost(const raft::resources& handle,
+                  raft::device_matrix_view<const double, int> X,
+                  raft::device_matrix_view<const double, int> centroids,
+                  raft::host_scalar_view<double> cost);
+
 /**
  * @}
  */

cpp/src/cluster/kmeans.cuh

@@ -465,6 +465,52 @@ void min_cluster_distance(raft::resources const& handle,
                                                                           workspace);
 }
 
+template <typename DataT, typename IndexT>
+void cluster_cost(raft::resources const& handle,
+                  raft::device_matrix_view<const DataT, IndexT> X,
+                  raft::device_matrix_view<const DataT, IndexT> centroids,
+                  raft::host_scalar_view<DataT> cost)
+{
+  auto stream = raft::resource::get_cuda_stream(handle);
+
+  auto n_clusters = centroids.extent(0);
+  auto n_samples  = X.extent(0);
+  auto n_features = X.extent(1);
+
+  rmm::device_uvector<char> workspace(n_samples * sizeof(IndexT), stream);
+
+  rmm::device_uvector<DataT> x_norms(n_samples, stream);
+  rmm::device_uvector<DataT> centroid_norms(n_clusters, stream);
+  raft::linalg::rowNorm(
+    x_norms.data(), X.data_handle(), n_features, n_samples, raft::linalg::L2Norm, true, stream);
+  raft::linalg::rowNorm(
+    centroid_norms.data(), centroids, n_features, n_clusters, raft::linalg::L2Norm, true, stream);
+
+  rmm::device_uvector<DataT> min_cluster_distance(n_samples, stream);
+  rmm::device_uvector<DataT> l2_norm_or_distance_buffer(0, stream);
+
+  auto metric = cuvs::distance::DistanceType::L2Expanded;
+
+  cuvs::cluster::kmeans::min_cluster_distance(handle,
+                                              X,
+                                              centroids,
+                                              min_cluster_distance,
+                                              x_norms,
+                                              l2_norm_or_distance_buffer,
+                                              metric,
+                                              n_samples,
+                                              n_clusters,
+                                              workspace);
+
+  rmm::device_scalar<DataT> device_cost(0, stream);
+  cuvs::cluster::kmeans::cluster_cost(handle,
+                                      min_cluster_distance.view(),
+                                      workspace,
+                                      raft::make_device_scalar_view<DataT>(device_cost.data()),
+                                      raft::add_op{});
+  raft::update_host(cost.data(), device_cost.data(), 1, stream);
+}
+
 /**
  * @brief Calculates a <key, value> pair for every sample in input 'X' where key is an
  * index of one of the 'centroids' (index of the nearest centroid) and 'value'