QM9
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
QM9 with explicit hydrogens
97.31Validity
4
QM9
120L2 Norm Density Difference
4
QM9
-117.4NLL
4
QM9 130,831 cleaned version (test)
9.65HOMO Energy (meV)
4
QM9 with h
99.8Validity
4
QM9
0.02Clustering Coefficient
4
QM9 10,000 images grayscale no stereo-bonds (evaluation)
92.08Accuracy
4
QM9 130k (test)
0.907Validity and Uniqueness
4
QM9 110k (test)
36.7MAE (EHOMO) [meV]
4
QM9
100All Atoms Connected
4
QM9 (test)
98.66Valid Completion Rate
4
QM9 (train)
98.53VCR
4
QM9
0.065MMD Bond Lengths (C-H: 1.0)
4
QM9 subset (test)
9.01Polarizability (Bohr^3)
4
QM9 (test)
10Inference Throughput (graphs/sec)
4
QM9 NoHydro
0.05Edit Distance
3
QM9 (Scaffold split)
0.028HOMO (eV)
3
QM9
22.02MAE
3
QM9
80.3AUC
3
QM9
15.4E[r(x)]
3
QM9
50.55LogP
3
QM9
0JS-Div
3
QM9 last 1,600 molecules Split 2 (test)
73NMAE
3
QM9 50000 samples
0.354MAE
3
QM9 n=10,000
100Validity
2