deepchem

SKILL.md

DeepChem is a comprehensive Python library for applying machine learning to chemistry, materials science, and biology. Enable molecular property prediction, drug discovery, materials design, and biomolecule analysis through specialized neural networks, molecular featurization methods, and pretrained models.

DeepChem provides specialized loaders for various chemical data formats:

Critical: For drug discovery tasks, use ScaffoldSplitter to prevent data leakage from similar molecular structures appearing in both training and test sets.

Toolkit für molekulares maschinelles Lernen. Eigenschaftsvorhersage (ADMET, Toxizität), GNNs (GCN, MPNN), MoleculeNet-Benchmarks, vorab trainierte Modelle, Featurisierung für ML zur Wirkstoffentdeckung. Quelle: ovachiever/droid-tings.

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