3.2k citations · 4.1k across the 5 of their papers we have counts for
4 papers
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules
Benjamin Sanchez-Lengeling, Jennifer N. Wei, Brian K. Lee +3
Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task. This problem, termed quantitative structure-odor relationship (QSOR)…
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks
Jennifer N. Wei, David Belanger, Ryan P. Adams +1
When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collect…
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,…