On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomistic Rare Events

Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredicta

DataCite Commons2026-03-12 更新00

A transferable force field for gallium nitride crystal growth from the melt using on-the-fly active learning

Atomic-scale simulations of reactive processes have been stymied by two factors: the general lack of a suitable semi-empirical force field on the one hand, and the impractically large computational bu

DataCite Commons2026-03-12 更新30

A transferable force field for gallium nitride crystal growth from the melt using on-the-fly active learning

Atomic-scale simulations of reactive processes have been stymied by two factors: the lack of a suitable semi-empirical force field on the one hand, and the impractically large computational burden of

DataCite Commons2026-03-12 更新60

On-the-Fly Active Learning of Interpretable Bayesian Force Fields for Atomist...