3.2k citations · 8.8k across the 71 of their papers we have counts for
3 papers · 1 filter
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…
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,…
Composing graphical models with neural networks for structured representations and fast inference
Matthew J. Johnson, David Duvenaud, Alexander B. Wiltschko +2
We propose a general modeling and inference framework that composes probabilistic graphical models with deep learning methods and combines their respective strengths. Our model fam…