Stein kernelized MD method improves active learning of interatomic potentials

Arxiv CS.LG (machine learning)

Introduces Stein kernelized molecular dynamics (SKMD) for enhanced sampling. Method uses a kernel-based drift force to efficiently explore configuration space for training data.

active-learning

Arxiv CS.LG (machine learning)·Joanna ZouFraser BirksDallas FosterYoussef Marzouk

7 days ago