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. 2023 Jan 12;14(6):1557–1568. doi: 10.1039/d2sc04429c

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