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@ML4MolSim

Machine Learning for Molecular Simulations (ML4MolSim)

We are a small team of researchers from Technical University Berlin, working on advancing molecular simulations with machine learning.

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  1. dit_mc dit_mc Public

    Official implementation for paper: Sampling 3D Molecular Conformers with Diffusion Transformers (NeurIPS 2025)

    Python 19 1

  2. hamiltonian-flow-maps hamiltonian-flow-maps Public

    Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics

    Python 40 5

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