chemtrain: Learning deep potential models via automatic differentiation and statistical physics

Paul Fuchs, Stephan Thaler, Sebastien Röcken, Julija Zavadlav

Keywords: Machine learning, Molecular dynamics, Coarse-graining, Many-body potential energy, Deep neural networks

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 8th 2024, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.1016/j.cpc.2025.109512

Submission Number: 190