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:

UBio-MolFM is a foundation-model suite for molecular modeling, designed for bio-systems. This release, UBio-MolFM-V1.5 (Stage 3), is built on the E2Former-V2 linear-scaling equivariant transformer and is the checkpoint used for every simulation reported in UBio-MolFM: Enabling Biomolecular Dynamics…

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)