For benchmarking, we also used the BDE-db dataset from St. John et al. This dataset contains bond dissociation enthalpies (BDEs) for 42,577 closed-shell organic molecules with up to 9 heavy atoms of types C, H, O, and N, resulting in 290,664 BDEs. BDEs were calculated using the M06-2X/def2-TZVP level of theory. We used the same data splits as their study, 18 with 40,577 data points as training set and 1000 molecules each in the validation and test sets.