Accelerating the search for global minima on potential energy surfaces using machine learning
Author:
Affiliation:
1. Department of Energy, Environmental and Chemical Engineering, Washington University in St. Louis, St. Louis, Missouri 63130, USA
2. Department of Computer Science and Engineering, Washington University in St. Louis, St. Louis, Missouri 63130, USA
Funder
National Science Foundation (NSF)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/145/15/1.4964671.pdf?itemId=/content/aip/journal/jcp/145/15/10.1063/1.4964671&mimeType=pdf&containerItemId=content/aip/journal/jcp
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