A thorough understanding of a reaction's mechanism can act as a roadmap for rationally improving catalysts. However, the route to mechanistic understanding can often be daunting and require significant time and effort. Artificial intelligence (AI) allows for a significant reduction in this barrier, providing a more streamlined aproach to mechanistic elucidation.
Selected Publications:
Organic reaction mechanism classification using machine learning,
Jordi Burés*, Igor Larrosa*
, Nature, 2023
Nature News & Views, 2023, 613, 635-636
Chemistry World
Nature Computational Science, 2023, 3, 119
Derek Lowe (In the Pipeline)