Machine learning unifies the modeling of materials and molecules.
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ABSTRACT:
SUBMITTER: Bartok AP
PROVIDER: S-EPMC5729016 | biostudies-literature | 2017 Dec
REPOSITORIES: biostudies-literature
Publications
Machine learning unifies the modeling of materials and molecules.
Bartók Albert P AP De Sandip S Poelking Carl C Bernstein Noam N Kermode James R JR Csányi Gábor G Ceriotti Michele M
Science advances 20171213 12
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modeling, underpinning our understanding of chemical and materials properties and transformations. We show that a machine-learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties. It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the st ...[more]
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