ChEMBL
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| multiplex interaction prediction | ChEMBL | AUROC81.2 | 32 | |
| Offline Model-Based Optimization | ChEMBL | 90th Percentile Oracle Score0.9 | 17 | |
| Retrosynthesis | ChEMBL-1000 (test) | Solved Target Molecules860 | 7 | |
| Synthesizable Analog Search | ChEMBL 1k molecules | Validity100 | 6 | |
| Retrosynthetic planning | ChEMBL (test) | Success Rate79.05 | 6 | |
| Multiplex interaction prediction | ChEMBL Zero-shot | AUROC79.1 | 4 | |
| Multiplex interaction prediction | ChEMBL (Transductive) | AUROC0.812 | 4 | |
| Schema Matching | ChEMBL | Recall91 | 4 | |
| Chemical space projection | ChEMBL (test) | Reconstruction %19.7 | 4 | |
| Analog Search | ChEMBL | Validity100 | 3 | |
| Molecular Property Prediction | ChEMBL 2021-2024 temporal split overall (test) | ROC-AUC0.843 | 1 | |
| Molecular Property Prediction | ChEMBL temporal split 2024 (test) | ROC-AUC84.9 | 1 | |
| Molecular Property Prediction | ChEMBL temporal split 2023 (test) | ROC-AUC82.3 | 1 | |
| Molecular Property Prediction | ChEMBL temporal 2022 (test) | ROC-AUC0.838 | 1 | |
| Molecular Property Prediction | ChEMBL temporal split 2021 (test) | ROC-AUC0.849 | 1 | |
| Graph generation | ChEMBL | Metric- | 0 |
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