34 citations · 146 across the 19 of their papers we have counts for
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physics.chem-ph2022★ 34 cited
GAUCHE: A Library for Gaussian Processes in Chemistry
Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss +24
We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantag…
physics.chem-ph2020★ 4 cited
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes
Ryan-Rhys Griffiths, Jake L. Greenfield, Aditya R. Thawani +7
Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is key to selectively add…