Mapping Still Matters: Coarse-Graining with Machine Learning Potentials

Franz Görlich¹ and Julija Zavadlav^1,2
1Professorship of Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design, Technical University of Munich, 80333 Munich, Germany
²Atomistic Modeling Center (AMC), Munich Data Science Institute (MDSI), Technical University of Munich, 85748 Garching, Germany

Preprint | DOI: arXiv:2512.07692

Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials

Weilong Chen¹, Franz Görlich¹, Paul Fuchs¹, and Julija Zavadlav^1,2
1Professorship of Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design, Technical University of Munich, 80333 Munich, Germany
²Atomistic Modeling Center (AMC), Munich Data Science Institute (MDSI), Technical University of Munich, 85748 Garching, Germany

Journal of Chemical Theory and Computation | DOI: 10.1021/acs.jctc.5c01712

A chemical language model for molecular taste prediction

Yoel Zimmermann^1,2, Leif Sieben^1,2, Henrik Seng^1,2, Philipp Pestlin^1,2, & Franz Görlich^1,2
1Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland
²These authors contributed equally (authors sorted rev. alphabetical)

npj Science of Food | DOI: 10.1038/s41538-025-00474-z

Enhanced Sampling for Coarse-Grained Machine Learning Potentials

Weilong Chen¹, Franz Görlich¹, Paul Fuchs¹, Julija Zavadlav^∗1,2
1Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design, Technical University of Munich, Germany
²Atomistic Modeling Center (AMC), Munich Data Science Institute (MDSI), Technical University of Munich, Germany
^∗Corresponding Author

EurIPS 2025 · Copenhagen 1st SIMBIOCHEM Workshop Machine Learning for Simulations in Biology and Chemistry | PDF

Hybrid ML and Physics-Based Docking for Metalloproteins

Wojtek Treyde^a,b, Franz Görlich^a,c, and Fernanda Duarte^a
aChemistry Research Laboratory, and ^bIneos Oxford Institute for Antimicrobial Research, 12 Mansfield Road, Oxford, OX1 3TA, UK. ^cDepartment of Chemistry and Applied Life Sciences, ETH Zurich, Vladimir-Prelog-Weg 1-5/10, 8093 Zurich, CH.

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