Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27006
Abstract: Machine learning is becoming increasingly more important in the field of force field development. Never has it been more vital to have chemically accurate machine learning potentials because force fields become more sophisticated and their… read more here.
Keywords: active learning; regression models; chemically accurate; gaussian process ... See more keywords