QM9
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
QM9 full end-to-end fine-tuning
0.444MU
8
QM9
0.1MAE (alpha)
8
QM9 without hydrogen
99.6Validity
8
QM9 In-Distribution (ID)
41Polarizability (alpha) (Bohr^3)
8
QM9
99Atom Stability
8
QM9 (OOD II)
95.5P
8
QM9 (OOD I)
97P Score
8
QM9 In Distribution
99.2P
8
QM9 implicit hydrogens (80/10/10)
1Validity
8
QM9
99Atom Stability
8
QM9
0.003MAE
7
QM9 Full (test)
0.996Gap R2
7
QM9
0.042JSD Mean Bond Angle
7
QM9S
0.007Dipole Moment MAE (D/Å)
7
QM9 OOD II
89AS
7
QM9 OOD I
89.5AS Score
7
QM9 In-dist
96.1AS Score
7
QM9 HOMO-LUMO Gap
0.058RMSE
7
QM9 latest (samples)
0.1MAE (alpha)
7
QM9 (test)
90.45MS (%)
7
QM9 (test)
36MAE
7
QM9 (test)
39MAE
7
QM9 (test)
65MAE
7
QM9 (test)
0.09MAE
7
QM9 (test)
0.043MAE
7