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.
8 code implementations • NeurIPS 2015 • David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, Ryan P. Adams
We introduce a convolutional neural network that operates directly on graphs.
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