Explain

Using Explain on ChemML models

• Generating Deep Neural Network Model Explanations via ChemML’s Explain Module
  • The chemml.explain module has three eXplainable AI (XAI) methods - DeepSHAP, LRP, and LIME. It allows both local (for a single instance) and global (aggregated for multiple instances) explanations. The explainations are in the form of a relevance score attributed to each feature used to build the DNN model.
  • DeepSHAP Explanations
  • Visualizing local DeepSHAP explanations using a waterfall plot adapted from the shap library.