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Machine learning unifies the modeling of materials and molecules

2017751 citationsJournal Articlegold Open Access

Authors

Albert P. Bartók

Sandip De · École Polytechnique Fédérale de Lausanne

Carl Poelking · University of Cambridge

James R. Kermode · University of Warwick

Gábor Cśanyi · University of Cambridge

Michele Ceriotti · École Polytechnique Fédérale de Lausanne

Abstract

Statistical learning based on a local representation of atomic structures provides a universal model of chemical stability.

Topics & Keywords

Machine Learning in Materials Science Computational Drug Discovery Methods X-ray Diffraction in Crystallography

Publication Details

Published in: Science Advances

Volume 3, Issue 12

DOI: 10.1126/sciadv.1701816

Field-Weighted Citation Impact: 32.45

Machine learning unifies the modeling of materials and molecules | Researchclopedia