Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
Viktor Zaverkin,
David Holzmüller,
Henrik Christiansen,
Federico Errica,
Francesco Alesiani,
Makoto Takamoto,
Mathias Niepert,
Johannes Kästner
April, 2024
Publication
npj Computational Materials
In this paper we combine uncertainty-biased molecular dynamics with active learning to show how we can learn machine learning interatomic potential (MLIP) models that are more robust to predictions on extrapolative regions.
Senior Research Scientist
My research interests include distributed robotics, mobile computing and programmable matter.