ZINC
Benchmarks
Task NameDataset NameSOTA ResultTrendResults
ZINC250
0.947AUC@1
6
ZINC250
0.948AUC@1
6
ZINC 10k oracle
99.77AUC@1
6
ZINC 10k oracle
0.999AUC@1
6
ZINC 10k oracle
94.73AUC@1
6
ZINC 10k oracle
94.82AUC@1
6
ZINC 250K
373.3Novel Hit Ratio (parp1)
6
ZINC DRD2 v1 (test)
54F- Score
6
ZINC QED v1 (test)
0.56F- Score
6
ZINC RLM v1 (test)
50.2F- Score
6
ZINC 12k
0Inference Runtime (s)
5
ZINC 250k
0.02MAE
5
ZINC GNNBenchmark (test)
0.096MAE
5
ZINC250k
93.84Validity
4
ZINC 250k
9.436Kappa (FR)
4
ZINC250K (test)
5.38MAE (parp1)
4
ZINC 50k (test)
0.1MAE
4
ZINC (val)
64Mean Accuracy
3
ZINC
100Validity
3
ZINC 250K (test)
0.064RMSE
3
ZINC 250K (test)
0.49RMSE
3
ZINC subset (test)
0.002Inference time (sec)
3
ZINC-derived difficult subset
5.45Success Rate (SR)
2
ZINC difficult
8.07Success Rate (SR)
2
ZINC-derived difficult
12.04Success Rate (SR)
2