For example, in a Suzuki coupling reaction involving two competing aryl halides as seen in Figure , a Graph2SMILES model from the Coley group can recover pathways for both bromo-and chloro-coupling products. However, the model incorrectly ranks the bromo product as more likely, even though the chloro product is the recorded outcome. As this reaction relies on the electrophilicity of the carbon atom adjacent to the halide for reacting with a palladium catalyst, we use our MAA ML model to find the most electrophilic site. As seen in Figure , the MAA ML model successfully predicts the recorded chloro-coupling product given the higher MAA value of 252 kJ/mol for the chloro site compared to 245 kJ/mol for the bromo site.