Chen, Weilong;Görlich, Franz;Fuchs, Paul;Zavadlav, Julija
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning Potentials
Journal of Chemical Theory and Computation
2025

Fuchs, Paul;Sanocki, Michał;Zavadlav, Julija
Learning non-local molecular interactions via equivariant local representations and charge equilibration
npj Computational Materials
2025
11
1

Fuchs, Paul;Chen, Weilong;Thaler, Stephan;Zavadlav, Julija
chemtrain-deploy: A Parallel and Scalable Framework for Machine Learning Potentials in Million-Atom MD Simulations
Journal of Chemical Theory and Computation
2025
21
15
7550-7560

Röcken, Sebastien;Zavadlav, Julija
Enhancing Machine Learning Potentials through Transfer Learning across Chemical Elements
Journal of Chemical Information and Modeling
2025

Röcken, Sebastien Baptiste
Accurate Neural Network Potentials using Multiple Data Sources and Transfer Learning
2025
Dissertation
127 Seiten

Fuchs, Paul;Thaler, Stephan;Röcken, Sebastien;Zavadlav, Julija
chemtrain: Learning deep potential models via automatic differentiation and statistical physics
Computer Physics Communications
2025
310
109512