Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

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Authors: K. T. Schütt, M. Gastegger, A. Tkatchenko, K.-R. Müller, R. J. Maurer

Journal title: Nature Communications

Journal number: 10/1

Journal publisher: Nature Publishing Group

Published year: 2019

Published pages: 5024

DOI identifier: 10.1038/s41467-019-12875-2

ISSN: 2041-1723