ESOL Reimplementation and Extension: Aqueous Solubility Prediction with Linear and Tree-Based Models
This software release provides a reproducible reimplementation and extension of the ESOL aqueous-solubility prediction method. It compares the published ESOL equation, refitted linear models, Extra Trees, and histogram gradient boosting using AqSolDB and curated OChem data. The combined benchmark contains 10,000 retain...