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Showing 1 to 2 of 2 for “"selectivity prediction"”.
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Enhancing chemoselectivity and predicting site-selectivity in manganese catalyzed C–H oxidation
… two main challenges have emerged: improving chemoselectivity and accurately predicting site of oxidation. The highly reactive carboxylate-oxo active oxidant in PDP catalysis enables strong C–H bond oxidation but remains incompatible with many functional groups. Moreover, increased molecular …
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Planning And Interpretation Of Late Stage Functionalisation Reactions
… mechanism-agnostic approach for predicting selectivity of C–H borylation using a multi-task language model. We show it is possible to predict the borylation product with accuracy comparable to that of a synthetic chemistry expert. We compare performance of our language model with a graph …