IQuestLab/IQuest-UBio-MolFM-V1

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…

Another list focuses on Python stuff related to Chemistry.

If you are unsure how to use GGUF files, refer to one of TheBloke's READMEs for more details, including on how to concatenate multi-part files.

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.

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.

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