Feeding electron density to a property model was not enough: make it the minimum of a learned functional
Molecular property prediction gains a new route: instead of only feeding the ground-state electron density in as a feature, the density is required to be the minimum of a learned surrogate functional. Density-as-input already improved accuracy, but the density carried no variational constraint. On six of seven extensive QM9 properties this beats the previous best, and models trained only on small molecules keep lower error on larger QM40 molecules.