Considering regression tasks, based on figures 1 and 2 representing R 2 and RMSE respectively, the overall impression is that the best models' performance is achieved with molecular descriptors, then spQAP and then unmodified atom pairs. Only in the case of predicting pIC50, the most informative molecular representation were atom pairs. Another exception was ionization energy, as Morgan fingerprints and RDKit fingerprints were better suited to create structure-property relationships.