These findings inspired us to do an inverse design experiment to design molecules with properties that take us far from the training set. We are interested in molecules that have a HOMO-LUMO gap > 5 eV. From the distribution of HOMO-LUMO gaps in the QMugs database (see Figure ), we see that the average band gap is around 2.58 eV. Only a handful of molecules in this database have a HOMO-LUMO gap above 5 eV.