3DReact: Geometric Deep Learning for Chemical Reactions

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Authors: Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Ruben Laplaza, Andreas Krause, Clemence Corminboeuf

Journal title: Journal of Chemical Information and Modeling

Journal number: 64

Journal publisher: American Chemical Society

Published year: 2024

Published pages: 5771-5785

DOI identifier: 10.1021/acs.jcim.4c00104

ISSN: 1549-9596