Convolutional Networks on Graphs for Learning Molecular Fingerprints. - David Duvenaud; Dougal Maclaurin; Jorge Aguilera-Iparraguirre; Rafael Gómez-Bombarelli; Timothy Hirzel; Alán Aspuru-Guzik; Ryan P. Adams (NIPS, 2015)

Automatic chemical design using a data-driven continuous representation of molecules. - Rafael Gómez-Bombarelli; David Duvenaud; José Miguel Hernández-Lobato; Jorge Aguilera-Iparraguirre; Timothy D. Hirzel; Ryan P. Adams; Alán Aspuru-Guzik (CoRR, 2016)