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.
Article: https://doi.org/10.1002/anie.202101986
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