arXiv cs.LG
· Papers
Inverse design of bespoke interatomic potentials via active learning by information-matching
arXiv:2606.08148v2 Announce Type: replace-cross Abstract: Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness. Active le