antonknee/anisolv

This repository hosts JAX exports of MatterSim v1.0.0 for use with kUPS, a JAX-native molecular-simulation toolkit. Each artefact is a self-contained .zip containing the serialized JAX computation graph, the original model parameters, and the minimal metadata needed to run inference.

MACE-MH-1 is a foundation machine-learning interatomic potential (MLIP) that bridges molecular, surface, and materials chemistry through cross-domain learning:

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.