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Machine learning unifies the modeling of materials and molecules

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 sta...

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Detalhes bibliográficos
Publicado no:Sci Adv
Main Authors: Bartók, Albert P., De, Sandip, Poelking, Carl, Bernstein, Noam, Kermode, James R., Csányi, Gábor, Ceriotti, Michele
Formato: Artigo
Idioma:Inglês
Publicado em: American Association for the Advancement of Science 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5729016/
https://ncbi.nlm.nih.gov/pubmed/29242828
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1126/sciadv.1701816
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