metadata
license: mit
tags:
- chemistry
- flow matching
- proteins
- generative modelling
- mars-fm
- biology
- molecular-dynamics
- pytorch
MarS-FM (MD-CATH) Model Checkpoint
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.
🔗 Links and Resources
- Official GitHub Repository: valence-labs/mars-fm
- Paper: arXiv:2509.24779
- Dataset: compsciencelab/mdCATH
⚙️ Model Configuration
- Dataset: MD-CATH (
--mdcath) - Temperature: 450K (
--temp 450) - MSM States (
--msm_num_states): 10 - MSM Lag Time (
--msm_lagtime): 50
💻 How to Use
For full instructions on how to set up the environment, load this checkpoint, and run generation sampling, please follow the documentation in the official GitHub repository.
📝 Citation
If you use these weights, please cite the original authors:
@article{kapusniak2025mars,
title={MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models},
author={Kapu{\'s}niak, Kacper and Gabellini, Cristian and Bronstein, Michael and Tossou, Prudencio and Di Giovanni, Francesco},
journal={arXiv preprint arXiv:2509.24779},
year={2025}
}