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add mp_ratio figure and ref
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moben1 committed May 8, 2024
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## Model Training and Optimization

**qsarKit** supports six core models (\autoref{models}), including both regression and ensemble methods, tailored for
QSAR
analysis. This selection grants users the flexibility to choose the most appropriate model for their data and
QSAR analysis. This selection grants users the flexibility to choose the most appropriate model for their data and
objectives. Model training in **qsarKit** is rigorously evaluated using cross-validation techniques, ensuring the
models' generalization capabilities to unseen data. Special emphasis is placed on maintaining the original distribution
of chemical properties and response variables through strategic binning and stratification, thereby preserving the
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# Application and Results: QSAR Modeling in the Breastfeeding Context

The **qsarKit** package has been specifically designed and applied to address a significant healthcare question: deliver
a framework for the prediction of chemical transfer ratios from maternal plasma to breast milk, a crucial consideration
for breastfeeding mothers' and infants' health. This application underscores the importance of understanding and
predicting the Milk-to-Plasma concentration ratio [@anderson2016], denoted as
a framework for the prediction of chemical transfer ratios from maternal plasma to breast milk (\autoref{pipeline}.a), a
crucial consideration for breastfeeding mothers' and infants' health. This application underscores the importance of
understanding and predicting the Milk-to-Plasma concentration ratio [@anderson2016], denoted as
\begin{equation}\label{eq:mp_ratio}
M/P_{ratio} = \frac{AUC_{milk}}{AUC_{plasma}}
\end{equation}
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The foundational data employed in this study originate from a diverse set of molecules, including pharmaceutical drugs
and environmental chemicals, contextualized within the breastfeeding scenario. The primary focus is on the quantitative
prediction of the $M/P_{ratio}$, which is necessary for assessing the safety and exposure risks of breastfeeding infants
to these substances [@verstegen2022]. By applying **qsarKit** to this domain, we aim to effectively provide a free
framework to help in the domain of breastfeeding research.
prediction of the $M/P_{ratio}$ (\autoref{eq:mp_ratio}), which is necessary for assessing the safety and exposure risks
of breastfeeding infants to these substances [@verstegen2022]. By applying **qsarKit** to this domain, we aim to
effectively provide a free framework to help in the domain of breastfeeding research.

## Dataset Composition and Distribution

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