2 papers
physics.chem-ph2020
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…
stat.ML2019
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation
Ryan-Rhys Griffiths, Alexander A. Aldrick, Miguel Garcia-Ortegon +2
Bayesian optimisation is a sample-efficient search methodology that holds great promise for accelerating drug and materials discovery programs. A frequently-overlooked modelling co…