Deep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints

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Authors: Obaidur Rahaman, Alessio Gagliardi

Journal title: Journal of Chemical Information and Modeling

Journal number: 60/12

Journal publisher: American Chemical Society

Published year: 2020

Published pages: 5971-5983

DOI identifier: 10.1021/acs.jcim.0c00687

ISSN: 1549-9596