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@BereauLab

Bereau Lab

Group of Prof. Bereau, ITP, Heidelberg University

Welcome at Bereau Lab 👋

We are a computational physics group interested in the understanding and development of multiscale modeling and machine learning methods for soft-condensed matter and biomolecules. Research activities include

  • Multiscale modeling for computational discovery and high-throughput screening
  • Impact of coarse-graining on chemical-space exploration
  • Physics-inspired machine learning for molecular systems

Checkout our website for a list of all publications 📚, fields of research :atom:🧬🔬, or to get in contact with us 📬.

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  1. martignac martignac Public

    Forked from tbereau/martignac

    Martignac: computational workflows for the Martini force field

    Python

  2. split-flows split-flows Public

    Split-Flows: Measure Transport and Information Loss Across Molecular Resolutions

    Python 10 1

  3. fokker-planck-score-learning fokker-planck-score-learning Public

    Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions

    Python 10 2

  4. Multi-Level-BO-w-Hierarchical-CG Multi-Level-BO-w-Hierarchical-CG Public

    Jupyter Notebook 2

  5. Molecule-Optimization-w-Hierarchical-CG-Tutorial Molecule-Optimization-w-Hierarchical-CG-Tutorial Public

    Tutorial on molecular discovery with hierarchical coarse-grained models and multi-level Bayesian optimization

    Jupyter Notebook 1 2

Repositories

Showing 7 of 7 repositories
  • fokker-planck-score-learning Public

    Fokker-Planck Score Learning: Efficient Free-Energy Estimation under Periodic Boundary Conditions

    BereauLab/fokker-planck-score-learning's past year of commit activity
    Python 10 MIT 2 1 3 Updated Aug 7, 2026
  • Molecule-Optimization-w-Hierarchical-CG-Tutorial Public

    Tutorial on molecular discovery with hierarchical coarse-grained models and multi-level Bayesian optimization

    BereauLab/Molecule-Optimization-w-Hierarchical-CG-Tutorial's past year of commit activity
    Jupyter Notebook 1 2 0 0 Updated Jul 2, 2026
  • Mol_Sim_26s Public

    Repository for the course of Molecular Simulations

    BereauLab/Mol_Sim_26s's past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 10, 2026
  • split-flows Public

    Split-Flows: Measure Transport and Information Loss Across Molecular Resolutions

    BereauLab/split-flows's past year of commit activity
    Python 10 MIT 1 0 1 Updated Apr 13, 2026
  • BereauLab/Multi-Level-BO-w-Hierarchical-CG's past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Aug 11, 2025
  • martignac Public Forked from tbereau/martignac

    Martignac: computational workflows for the Martini force field

    BereauLab/martignac's past year of commit activity
    Python 0 MIT 2 0 0 Updated Nov 28, 2024
  • .github Public
    BereauLab/.github's past year of commit activity
    0 0 0 0 Updated Sep 16, 2024

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