deepchem

SUMMARY

What it does

DeepChem is a Python library for molecular machine learning, enabling property prediction, drug discovery, and materials design. This skill provides guidance on loading molecular data, featurization, model training, and evaluation, with access to MoleculeNet benchmarks and pretrained models. It includes example scripts for solubility prediction, graph neural networks, and transfer learning. The skill requires Python 3.7-3.11 and optional deep learning backends (PyTorch, TensorFlow, JAX).