In addition, the area under the receiver operating characteristic curve (AUC), which, in this context, quantifies the ability of a model to correctly rank SoMs and non-SoMs (based on the probabilities reported by the binary classifier), and the Top-2 success rate, which, in this context, quantifies the proportion of molecules for which at least one known SoM is listed among the two top-ranked atom positions in a molecule (ranking according to the predicted probabilities of an atom to be a SoM), were calculated.