/tools/exmol

exmol

ur-whitelab/exmol

346 stars48 forksJupyter NotebookWebsiteAdded February 8, 2026
summary

The `exmol` package is designed to explain black-box predictions of molecular properties using model agnostic methods. It includes functionalities for generating counterfactuals and descriptor attributions, helping users understand the influence of molecular structures on predicted properties.

description

Explainer for black box models that predict molecule properties

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