Interpreting and Visualizing VSA Descriptors through VSA Explainer

Van der Waals Surface Area (VSA) descriptors are physicochemical descriptors frequently used in machine learning (ML)-driven molecular property prediction and quantitative structure–activity relationships (QSAR), yet their binned, aggregated nature makes them difficult to interpret at the atom level. No existing tools decompose VSA descriptor values into atomic contributions for visual interpretation. Here, we present VSA Explainer, an open-source Python tool that enables the interpretation of a