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Journal of Computer-Aided Molecular Design|August 26, 2016
Molecular graph convolutions: moving beyond fingerprintsSteven Kearnes, Kevin McCloskey, Marc Berndl, et al.
Proceedings of the National Academy of Sciences of the United States of America|May 26, 2019
Using attribution to decode binding mechanism in neural network models for chemistryKevin McCloskey, Ankur Taly, Federico Monti, et al.
NPJ Digital Medicine|April 9, 2022
A machine-learning based objective measure for ALS disease severityFernando G Vieira, Subhashini Venugopalan, Alan S Premasiri, et al.
Journal of Medicinal Chemistry|June 12, 2020
Machine Learning on DNA-Encoded Libraries: A New Paradigm for Hit FindingKevin McCloskey, Eric A Sigel, Steven Kearnes, et al.
Communications Engineering|December 20, 2024
Feasibility test of per-flight contrail avoidance in commercial aviationAaron Sonabend-W, Carl Elkin, Thomas Dean, et al.
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