3.2k citations · 3.2k across the 1 of their papers we have counts for
2 papers
cs.LG2016★ 3.2k cited
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud +7
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for eff…
cs.LG2015
Convolutional Networks on Graphs for Learning Molecular Fingerprints
David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre +4
We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary…