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Beilstein J. Org. Chem. 2024, 20, 1614–1622, doi:10.3762/bjoc.20.144
Graphical Abstract
Figure 1: Correlating computed values and experimental pKa values for 695 compounds. r: Pearson correlation ...
Figure 2: ML-predicted pKa values vs QM-computed pKa values of the held-out test set (155 compounds; 789 pKa ...
Scheme 1: Predicting the reaction site for three different reactions from the out-of-sample dataset from Reax...
Figure 3: Predicting the site of borylation for a set of six experimentally reported borylation reactions [45]. A...