Fig. 2. Predictions of ΔΔE‡vs. DFT reference for the three approaches discussed. Mean Absolute Errors (MAE) are reported in kcal mol−1. These predictions are obtained by averaging the predictions obtained from the cross-validation scheme with 100 different random train/test splits. The error bars indicate the standard deviation of ML ΔΔE‡, derived from the standard deviations in the Ea prediction of the 100 different random train/test splits.
