As previously outlined, predicting the interaction energies provides a unique challenge as the pre-ML MAEs across all datasets is significantly larger (all are greater than 7.6 kcal mol - 1 , Table ) than those of the distortion energies. For ds1, the average test MAE for interaction energies was 1.59 ± 0.18 kcal mol -1 (SVR) which is approaching the 1 kcal mol -1 accuracy threshold and a significant improvement upon the pre-ML AM1-DFT MAE of 7.6 kcal mol -1 (Table ). Similar performance was seen for ds4 with an averaged test set MAE of 1.23 ± 0.17 kcal mol -1 (SVR), improving on a pre-ML value of 10.83 kcal mol -1 . Similar success is seen with the cycloaddition datasets. Prior to ML, the interaction MAEs for ds2 and ds3 were 9.87 and 20.01