In another example, we explore an N-Cbz protection reaction using benzyl chloroformate as seen in Figure . Here, Joung et al. have shown that both a Weisfeiler-Lehman difference network (WLDN) and a Transformer model can correctly predict the recorded product. In our approach, we will use the MCA ML model to identify the most nucleophilic site in N-(1-Naphthyl)ethylenediamine. Using the MCA values, we can successfully predict the primary amine as the most reactive site with an MCA value of 487 kJ/mol compared to 433 kJ/mol for the secondary amine.