3.2k citations · 4.1k across the 5 of their papers we have counts for
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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…
physics.chem-ph2016★ 409 cited
Neural networks for the prediction organic chemistry reactions
Jennifer N. Wei, David Duvenaud, Alán Aspuru-Guzik
Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that,…