IQuestLab/IQuest-UBio-MolFM-V1.5

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, specifically designed for bio-systems. This model, UBio-MolFM-V1 (Stage 3), is built on the E2Former-V2 linear-scaling equivariant transformer architecture. Refer to the technique report for more details: UBio-MolFM (arXiv:2602.17709).

This repository contains the PyTorch model weights for MarS-FM (Markov Space Flow Matching) trained on the MD-CATH dataset. This model was introduced in the ICLR 2026 paper: MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models.

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.

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)