This is the library for descriptors calculation, data preprocessing and AutoML.
Project description
NanoDescriptors is a Python library for automated descriptor generation, data preprocessing, and AutoML for nanomaterial property prediction (QSAR/QSPR). Main features Parses complex formulas (core‑shell @, composites -//, non‑stoichiometric, 19 material types)
Calculates >100 descriptors (electronic, thermodynamic, atomic‑mechanical, additive mixture descriptors)
Automatic data cleaning, encoding, skew correction, scaling
AutoML regression/classification with Optuna + SHAP/PLS/RFE feature selection + stacking ensembles
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