Using attribution to decode binding mechanism in neural network models for chemistry

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Authors: Kevin McCloskey, Ankur Taly, Federico Monti, Michael P. Brenner, Lucy J. Colwell

Journal title: Proceedings of the National Academy of Sciences

Journal publisher: National Academy of Sciences

Published year: 2018

Published pages: 201820657

DOI identifier: 10.1073/pnas.1820657116

ISSN: 0027-8424