What Does the Machine Learn? Knowledge Representations of Chemical Reactivity
Author:
Affiliation:
1. Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States
2. Department of Statistics, University of Michigan, 1085 South University Avenue, Ann Arbor, Michigan 48109, United States
Funder
Division of Chemistry
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00721
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1. Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies
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5. Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
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