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