Automatic chemical design using a data-driven continuous representation of molecules

11 code implementations • 7 Oct 2016 • 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

We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation.

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