We also create a dataset from Reaxys that contains 1043 pK a controlled reactions. These reactions include 584 Aldol, 408 Claisen, and 51 Michael reactions. This dataset is used as an out-of-sample dataset to see how well our ML model predicts the reaction site. Additionally, we use six pharmaceutical intermediates that undergo selective borylation to compare our QM workflow and ML model with experimentally determined reaction sites.