Investigating 3D Atomic Environments for Enhanced QSAR

1 code implementation • 24 Oct 2020 • William McCorkindale, Carl Poelking, Alpha A. Lee

Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the molecular shape.

Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes

1 code implementation • 28 Jun 2020 • Ryan-Rhys Griffiths, Jake L. Greenfield, Aditya R. Thawani, Arian R. Jamasb, Henry B. Moss, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander A. Aldrick, Matthew J. Fuchter Alpha A. Lee

Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary states whilst overall red-shifting the absorption bands serves to limit material damage due to UV-exposure and increases penetration depth in photopharmacological applications.

BIG-bench Machine Learning Gaussian Processes