QM9
Benchmarks
TaskDatasetSOTA resultTrendResults
QM9 (test)
56mu
263
QM9
0Cv
85
QM9 (test)
100Validity
64
QM9 2014 (test)
994.8Uniqueness
58
QM9
1,000.2Validity Score
56
QM9 2014
206.5Novelty Score
56
QM9 (test)
100Validity
54
QM9
99.93Validity
50
QM9
100Validity
45
QM9
0.004HOMO-LUMO Gap (Delta_epsilon)
42
QM9 unconditional generation
99.1Atom Stability
42
QM9 (test)
99.93Validity
32
QM9 out-of-sample (test)
0.1MAE (mu)
31
QM9 frontier-orbital (test)
0.006Mean Opt Value
30
QM9 (test)
385.743Energy (Hartrees)
30
QM9
0.036MAE
30
QM9
0.119HOMO RMSE
30
QM9
99.85Validity
26
QM9
61.9QED
25
QM9 (test)
0.146RMSE
24
QM9 (test)
0.119RMSE
24
QM9 Zpve (test)
1.62MAE
24
QM9 U0 (test)
14.3MAE
24
QM9 2014 (test)
0.063FCD
23
QM9 (test)
0.1Alpha MAE (Bohr^3)
22