bio-qsar-modeling

Name: bio-qsar-modeling
Rating: 5 (1 reviews)
Author: bg-szy

Builds QSAR / QSPR models using chemprop D-MPNN, MolFormer, Uni-Mol, ChemBERTa, random forest baselines, and Gaussian processes with explicit handling of OECD 5 principles, applicability domain (kNN, leverage, conformal prediction, Mahalanobis), scaffold-balanced splits, ensemble uncertainty, calibration (Platt, isotonic), feature importance (SHAP, atomic attribution), and prospective validation.

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Updated 14 days ago

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Version Compatibility

Reference examples tested with: chemprop 2.0+ (major API change from 1.x), RDKit 2024.09+, scikit-learn 1.4+, MAPIE 0.8+ (conformal prediction), shap 0.44+, pytorch 2.1+.

Before using code patterns, verify installed versions match. If versions differ:

Python: pip show <package> then help(module.function) to check signatures
CLI: chemprop train --help (chemprop 2.x); chemprop_train --help (1.x legacy)

How to add

Drop this on your repo README

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Version Compatibility

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