monaaaaaa/MS2-SMILES-AlignNet

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.

Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)

A deep learning framework (based on Chainer) with applications in Biology and Chemistry.

A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.