ZINC
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
ZINC 12K
0.103MAE
8
ZINC250k
0.012NSPDK MMD
8
ZINC250k (test)
8.98PARP1
8
ZINC250k
33.24PARP1
8
ZINC250k (test)
97.01Validity
8
ZINC-10K
0.254MAE
8
ZINC250k Latent Space
-10.48Docking Score (1st)
8
ZINC250k Latent Space
-11.66ESR1 Docking Score (Run 1)
8
ZINC250k Latent Space
0.947Rank 1 Score
8
ZINC250k Latent Space
5.31st Score
8
ZINC
99.77AUC@1
7
ZINC
99.93AUC@1
7
ZINC
94.73AUC@1
7
ZINC
0.948AUC@1
7
ZINC Full 250K
0.033MAE
7
ZINC
0.434MAE
7
ZINC250K DRD2 (test)
0.756Fidelity+
7
ZINC250K QED (test)
0.627Fidelity+
7
ZINC250K RLM-CLint (test)
0.765Fidelity+
7
ZINC250K
45.1Celecoxib Rediscovery Rate
7
ZINC12K
0.157MAE
6
ZINC MW >= 350, #(N+O) >= 5 20 (test)
61.3Validity Rate
6
ZINC20
61Validity Rate
6
ZINC250
99.77AUC@1
6
ZINC 250
99.93AUC@1
6