IRC calculations on the top 100 and bottom 100 samples were performed to investigate the prevalence of unintended reactions in the two populations (Fig. ). Recall that IRC calculations are expensive at the DFT level and so RGD1 was curated using a machine learning model to filter intended and unintended TSs based on IRC calculations performed at the GFN2-xTB level. Despite the high accuracy of this model, presumably some unintended reactions remain in the dataset. This experiment revealed that unintended reactions are disproportionately represented in the bottom 100 predictions (73%) compared with the best predictions (1%). This suggests that a majority of the outliers in Fig. In the latter case, E a is also incorrect because of the misidentified reactant.