QM9
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
QM9 (test)
2.13Edit Distance
7
QM9 (test)
1.93MAE mu
7
QM9 (val)
0.092D-MAE
7
GEOM-QM9 Domain Generalization
83.5Coverage Recall Mean
7
QM9
0.21Celecoxib Rediscovery Rate
7
QM9 positional
-165.71NLL
7
QM9 full (test)
4.3MAE
7
QM9
92.5Pass@95
6
QM9 n=10,000 (test)
0.067Bond Length MMD
6
QM9
98Validity
6
QM9
21.591ELBO
6
QM9 Strict OOD
0.162HOMO Energy (eV)
6
QM9
0.25Degree
6
QM9 (test)
99.55Validity
6
QM9S
99.38Validity
6
QM9 (test)
99.98Atom Connectivity
6
QM9 (test)
0.48MAE (HOMO)
6
QM9 explicit hydrogens
97.8Validity
6
QM9 (test)
0.999ROC-AUC
6
QM9 explicit hydrogens (test)
98.7Molecular Stability
6
QM9 MoleculeNet (test)
0.737HOMO Energy
6
QM9
90.6Pass@95
5
QM9
30.8Similarity Score
5
QM9
15Pareto Count (GAP-SA)
5
QM9 ALL
0.665Hypervolume
5