COV and MAT scores of the different methods on the GEOM-QM9 and GEOM-Drugs datasets with Merck molecular force field refinement. The threshold δ was set to 0.5 Å for QM9 and 1.25 Å for Drugs.
Dataset | Method | COV(%) (↑) | MAT(Å) (↓) | ||
---|---|---|---|---|---|
Mean | Median | Mean | Median | ||
QM9 | RDKit | 81.82 | 85.98 | 0.3027 | 0.2564 |
CGCF | 83.48 | 86.70 | 0.2984 | 0.2694 | |
ConfGF | 90.99 | 95.76 | 0.2648 | 0.2691 | |
ConfFDist | 83.80 | 86.72 | 0.2658 | 0.2618 | |
DMCG | 96.14 | 99.55 | 0.2035 | 0.2002 | |
SDEGen | 92.40 | 96.51 | 0.2034 | 0.1918 | |
Drugs | RDKit | 70.47 | 77.08 | 1.2069 | 1.1080 |
CGCF | 72.41 | 74.09 | 1.1198 | 1.1017 | |
ConfGF | 86.39 | 89.86 | 0.8554 | 0.8347 | |
ConfFDist | 81.08 | 88.37 | 0.9624 | 0.9368 | |
DMCG | 87.02 | 97.73 | 0.8794 | 0.8693 | |
SDEGen | 92.00 | 98.51 | 0.7892 | 0.7665 |