ChEMBL
Benchmarks
TaskDatasetSOTA resultTrendResults
ChEMBL
81.2AUROC
32
ChEMBL Proteins
95Win % (Avg Top-10, PIC 7.0)
20
ChEMBL
0.990th Percentile Oracle Score
17
ChEMBL-1000 (test)
860Solved Target Molecules
7
ChEMBL 1k molecules
100Validity
6
ChEMBL (test)
79.05Success Rate
6
ChEMBL MT
14Best Score
5
ChEMBL Zero-shot
79.1AUROC
4
ChEMBL (Transductive)
0.812AUROC
4
ChEMBL
91Recall
4
ChEMBL (test)
19.7Reconstruction %
4
ChEMBL canonical SMILES
36.7Strict Accuracy
3
ChEMBL
82Max. DS
3
ChEMBL
1.02Hypervolume
3
ChEMBL
93.3Success Rate
3
ChEMBL
100Validity
3
ChEMBL 21-pair historical set KNOWN_TREATS
9.5R@1
2
ChEMBL 2021-2024 temporal split overall (test)
0.843ROC-AUC
1
ChEMBL temporal split 2024 (test)
84.9ROC-AUC
1
ChEMBL temporal split 2023 (test)
82.3ROC-AUC
1
ChEMBL temporal 2022 (test)
0.838ROC-AUC
1
ChEMBL temporal split 2021 (test)
0.849ROC-AUC
1
ChEMBL
—Primary metric
0