From the previous section, we show that our ML model is able to predict the reaction site for pK a -dependent reactions. We then test out the ML model on a more complex reaction type -borylation. In the paper by Caldeweyher et al. , they present a workflow to predict the iridium-catalyzed borylation site of aryl C-H bonds (SoBo) and experimentally validate their approach using six pharmaceutical intermediates from medicinal chemistry programs.