QM9
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
QM9 SA-QED
0.607Hypervolume
5
QM9 GAP-QED
0.665Hypervolume
5
QM9 GAP-SA
1Hypervolume
5
QM9
0.023IGD+ (GAP-SA)
5
QM9 10K generated molecules
100Validity
5
QM9 (test)
101Mean Torsional Decorrelation Time (ps)
5
QM9
0.925Kappa (FR)
5
QM9 subset
3.86Alpha (Bohr^3)
5
QM9 (5-fold cross-validation)
0.804R2 (Full)
5
QM9 (test)
29.8MAE
5
QM9 (test)
36.5MAE
5
QM9 (test)
95.4Matching Rate
5
QM9
0.925Novelty
5
QM9
92.88Novelty
5
QM9
93.02Novelty
5
QM9
92.7Novelty
5
QM9
92.9Novelty
5
QM9 implicit hydrogens (test)
100Validity
5
QM9 GDB-17
98Validity
5
QM9
7Top-1 Count
5
QM9 (5-fold cross-val)
19.58Representation construction time (s)
5
QM9 GEOM (test)
0.915COV-R Mean
5
QM9
-0.333Molecular Stability
4
QM9
-1.85NLL
4
QM9 ALL GAP SA QED
72.7Reward
4