To better account for steric effects, we expanded our dataset to include more aromatic substrates with electron-withdrawing groups, bringing the total to 30 molecules and 124 potentially active sites (Fig. ). That way steric factors for each molecule were integrated alongside electronic effects in our regioselectivity predictions. For this expanded dataset, we defined the ground truth alkylation site as the site with the highest Fukui index that is not sterically hindered (e.g.