GEOM-DRUGS
Benchmarks
TaskDatasetSOTA resultTrendResults
GEOM-Drugs δ = 0.75Å (test)
84.7COV-R (mean)
44
GEOM-DRUGS
87.2A
18
GEOM-Drugs (test)
0.644MAE (Distance)
13
GEOM-DRUGS (test)
91.34Coverage R Mean (%)
12
GEOM-Drugs
0Bond Length Error
11
GEOM-Drugs (test)
0.245W1 Distance
10
GEOM Drugs (test)
90Validity Rate
8
GEOM-DRUGS 10,000 sampled molecules (test)
94.1PoseBusters Validity
6
GEOM-DRUGS 3-7 rotatable bonds (test)
11.42ESS (1000 K)
6
GEOM-Drugs
99.98Atom Stability
5
GEOM-Drugs (test)
5.2Mean Torsional Decorrelation Time (ps)
5
GEOM-DRUGS v1 (test)
72.7Recall Coverage Mean
5
GEOM-Drugs explicit hydrogens (test)
91.6Mol Stable
4
GEOM-Drugs n=2,000 (test)
16.5Mean ΔE (kcal/mol)
3
GEOM-Drugs n=10,000 sampled
1Validity Rate
2
GEOM-Drugs
—Primary metric
0