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ACS Central Science
(Jan 2018)
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gómez-Bombarelli,
Jennifer N. Wei,
David Duvenaud,
José Miguel Hernández-Lobato,
Benjamín Sánchez-Lengeling,
Dennis Sheberla,
Jorge Aguilera-Iparraguirre,
Timothy D. Hirzel,
Ryan P. Adams,
Alán Aspuru-Guzik
Affiliations
Rafael Gómez-Bombarelli
Kyulux North America Inc., Boston, Massachusetts, United States
Jennifer N. Wei
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
David Duvenaud
Department of Computer Science, University of Toronto, Toronto, Ontario, Canada
José Miguel Hernández-Lobato
Department of Engineering, University of Cambridge, Cambridge, U.K.
Benjamín Sánchez-Lengeling
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Dennis Sheberla
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Jorge Aguilera-Iparraguirre
Kyulux North America Inc., Boston, Massachusetts, United States
Timothy D. Hirzel
Kyulux North America Inc., Boston, Massachusetts, United States
Ryan P. Adams
Google Brain, Mountain View, California, United States
Alán Aspuru-Guzik
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
DOI
https://doi.org/10.1021/acscentsci.7b00572
Journal volume & issue
Vol. 4, no. 2
pp. 268 – 276
Abstract
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No abstracts available.
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