The impact of the features on the trained model is shown in Figure . The presence of q C causes a positive (up to 9 kcal/mol) or negative (down to -17 kcal/mol) shift in the target value prediction. It has the greatest influence on ML training, according to the feature analysis. The majority of HOMOs have a negative influence and are located near 0, but others with a positive impact are spread out to a maximum of 8 kcal/mol. The next notable feature is q N 2 , which has tails on both sides ) and N2 (q N2 ). The marker color shows the magnitude of activation energy (red (high) to blue (low)). The size of the marker corresponds to the absolute q N2 . In our study, N2 always has a negative partial charge; hence, a larger marker size denotes a more negative charge.