Controlling an organic synthesis robot with machine learning to search for new reactivity. - Jaroslaw M. Granda; Liva Donina; Vincenza Dragone; De-Liang Long; Leroy Cronin (Nat., 2018)

Electron density-based GPT for optimization and suggestion of host-guest binders. - Juan Manuel Parrilla Gutierrez; Jaroslaw M. Granda; Jean-François Ayme; Michal D. Bajczyk; Liam Wilbraham; Leroy Cronin (Nat. Comput. Sci., 2024)