QM9
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
QM9 standard
99.4Atom Fidelity
12
QM9 (test)
3.64MR (Mean Relative Error)
12
QM9S (test)
0.666Similarity (g)
11
QM9
100Atom Connectivity Pass Rate
11
QM9
0.9TV (A)
11
QM9 random (test)
0.235alpha (bohr^3)
11
QM9 original (test)
4.3MAE (meV)
11
QM9 without H
99.9Validity
10
QM9
96.02Validity
10
QM9
95.26Validity
10
QM9 (test)
0.231mu
10
QM9 (train test)
99.5Uniqueness
10
QM9
67.3Uniqueness
10
QM9
6.87Heat Capacity (Cv)
9
QM9
99.9Atom Stability
9
QM9 (test)
99.9Atom Stability
9
QM9
99.76Validity
9
QM9 scaffold similarity-based partitioning (test)
0.008HOMO
9
QM9
0.401FCD
9
QM9
0.16Generation Time
9
QM9
0.926Mol Stability
9
QM9 (scaffold split)
1.892MAE
9
QM9 110K molecules (train)
0.053Dipole Moment (μ)
9
QM9 2014 (test)
1.123Dipole Moment (μ) (D)
8
QM9
98.43Validity
8