Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

Author:

Gómez-Bombarelli Rafael1ORCID,Wei Jennifer N.2ORCID,Duvenaud David3,Hernández-Lobato José Miguel4,Sánchez-Lengeling Benjamín2,Sheberla Dennis2ORCID,Aguilera-Iparraguirre Jorge1,Hirzel Timothy D.1,Adams Ryan P.56,Aspuru-Guzik Alán27ORCID

Affiliation:

1. Kyulux North America Inc., 10 Post Office Square, Suite 800, Boston, Massachusetts 02109, United States

2. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States

3. Department of Computer Science, University of Toronto, 6 King’s College Road, Toronto, Ontario M5S 3H5, Canada

4. Department of Engineering, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, U.K.

5. Google Brain, Mountain View, California, United States

6. Princeton University, Princeton, New Jersey, United States

7. Biologically-Inspired Solar Energy Program, Canadian Institute for Advanced Research (CIFAR), Toronto, Ontario M5S 1M1, Canada

Funder

Basic Energy Sciences

Division of Graduate Education

Alfred P. Sloan Foundation

Division of Information and Intelligent Systems

Samsung Advanced Institute of Technology

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

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