Figure : SchNet and DimeNet++ models evaluated on HOMO energy prediction on different datasets (QM7 with different levels of theory, QM9, and QMugs), with the mean absolute error reported on test sets corresponding to five different random splits for each dataset. The metrics of some datasets are scaled by 10 to ensure a similar scale for all datasets (indicated by '(x10)' or '(÷10)'). The exact metrics are reported in Tables and.