After the initial experiments, we chose more modern and specific benchmark data sets, namely the OCELOT chromophore data set and a set of compounds evaluated against Biogen ADME in vitro assays. Furthermore, we introduced two additional set-based models to handle protein-ligand complexes from the PDBbind data set and reactions from the Buchwald-Hartwig HTE (high-throughput experiment) and ELN (electronic laboratory journal) data sets.