A robust SHAP explainer wrapper for PyTorch Geometric models.
Project description
PyG-SHAP
A robust wrapper bridging the Euclidean sampling mechanisms of Captum with the non-Euclidean batching of PyTorch Geometric (PyG). Designed specifically for complex QSAR modelling, including multi-task toxicity prediction and molecular property prediction (e.g., DPD-Cancer models achieving target MCCs of 0.6010).
Installation
pip install pyg-captum-shap
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