deepchem
K-Dense-AI/scientific-agent-skills
DeepChem is a comprehensive Python library designed to apply machine learning to chemistry, materials science, and biology. It enables sophisticated molecular property prediction (ADMET, solubility, toxicity), drug discovery, and materials design. The library supports diverse featurization methods (fingerprints, graph representations) and advanced model architectures, including GNNs and transfer learning, making it ideal for analyzing complex chemical datasets like MoleculeNet.
