ResearchBenchmarksMolecular Property Prediction on QM9 131k (test)Follow0.041HOMO Energy Error (eV)SchNet0.040920.041460.0420.04254Dec 17, 2017Evaluation ResultsMethodMethodLinksHOMO Energy Error (eV)LUMO Energy Error (eV)Band Gap Error (eV)ZPVE Error (meV)Dipole Moment Error (Debye)Polarizability Error (Bohr^3)R2 Error (Bohr^2)Total Energy U0 Error (eV)Total Energy U Error (eV)Enthalpy Error (eV)Gibbs Free Energy Error (eV)Heat Capacity Cv Error (cal/molK)SchNetInteraction blocks (T)...Interaction blocks (T)=6, Training examples=110k2017.120.0410.0340.0631.70.0330.2350.0730.0140.0190.0140.0140.033enn-s2sTraining examples=110kTraining examples=110k2017.120.0430.0370.0691.50.030.0920.180.0190.0190.0170.0190.04