Conférence du Prof. Ruben STAUB (Université de Hokkaido, Japon)

"Exploring reaction networks: a dual ab-initio – quantum machine learning approach"

Contact : Prof. A. VARNEK

Abstract : The Artificial Force Induced Reaction (AFIR) method allows for the systematic exploration of reaction networks, providing mechanistic insights. While recent heuristic-based approaches have been developed for optimizing the exploration, the AFIR method is still bound to the computational cost of the underlying ab-initio calculations. We propose to complement ab-initio calculations with quantum machine learning in a dual approach, within the AFIR framework, to accelerate the exploration of reaction networks.