MoleculeNet data sets The data sets that are often collected under the name MoleculeNet data sets, namely HIV, BACE, BBBP, Tox21, SIDER, ClinTox, ESOL, FreeSolv, Lipo, QM7, and QM8, were split into train, validation, and test sets based on Murcko scaffolds in accordance with Yang et al. [17] and Wang et al. [20]. Four other data sets from the MoleculeNet collection that are often used (ToxCast, MUV, PCBA, QM9) were ommited from the benchmarks, as they are either too large or have too many tasks to be processed with limited compute.