An article by the team of prof. Bartosz Grzybowski in Angewandte Chemie International Edition

11 June 2021

Prof. Grzybowski published an article entitled: “Scaffold-Directed Face Selectivity Machine-Learned from Vectors of Non-covalent Interactions”.

The publication presents a new ML method with the examples of Michael addition and Diels-Alder cycloaddition reactions. The reactions predicted by the computational program are verifiable up to 90%, which is an accuracy higher than the calculations based on traditional ML descriptors or the intuition of experienced synthetic chemists.