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Molecular Property Prediction on QM9 131k (test)
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0.041
HOMO Energy Error (eV)
SchNet
0.04092
0.04146
0.042
0.04254
Dec 17, 2017
HOMO 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)
Updated 5d ago
Evaluation Results
Method
Method
Links
HOMO 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)
SchNet
Interaction blocks (T)...
2017.12
0.041
0.034
0.063
1.7
0.033
0.235
0.073
0.014
0.019
0.014
0.014
0.033
enn-s2s
Training examples=110k
2017.12
0.043
0.037
0.069
1.5
0.03
0.092
0.18
0.019
0.019
0.017
0.019
0.04
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