Tox21
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Graph property prediction | Tox21 | ROC-AUC0.8489 | 109 | |
| Molecular property prediction | Tox21 (test) | ROC-AUC0.8005 | 53 | |
| Toxicity Prediction | Tox21 (scaffold) | AUC0.807 | 46 | |
| Molecular property prediction | Tox21 scaffold split | ROC-AUC77.3 | 40 | |
| Molecular property prediction | Tox21 | ROC AUC84.5 | 29 | |
| Molecule Classification | Tox21 Task 2 (test) | AUPRC63.33 | 27 | |
| Molecule Classification | Tox21 Task 0 (test) | AUPRC0.5276 | 27 | |
| Graph Classification | Tox21 AhR | Accuracy89.4 | 20 | |
| Graph Classification | Tox21 MoleculeNet (random train val test) | ROC-AUC0.799 | 18 | |
| Molecular property prediction | Tox21 50-shot (test) | ROC AUC65.71 | 15 | |
| Molecular prediction | Tox21 100-shot (test) | ROC-AUC0.6489 | 15 | |
| Virtual Screening | Tox21 NR-AR-LBD 3.5% prevalence | DQS0.401 | 13 | |
| Property Prediction | Tox21 SR-ARE | ROC-AUC75.4 | 13 | |
| Covariate Shift Calibration | Tox21 | Mean Absolute Deviation (MAD)0.015 | 12 | |
| Toxicity Prediction | Tox21 (random) | AUC86.2 | 11 | |
| Toxicity Prediction | Tox21 | AUC0.866 | 11 | |
| Graph Classification | Tox21 AR | Accuracy0.981 | 10 | |
| Molecule Classification | Tox21 random (test) | ROC AUC87.4 | 10 | |
| NR-AR | Tox21 (5-fold cross-validation) | Representation Construction Time (s)2.03 | 7 | |
| Multi-task Learning Task Grouping | Tox21 | AUC78.3 | 6 | |
| Classification | Tox21 | Top-1 Count9 | 6 | |
| Task similarity prediction | Tox21 | Pearson r (with E)0.65 | 3 | |
| Conformal Prediction | Tox21 Y=1 (Scaffold Splitting) | Coverage93 | 3 | |
| Conformal Prediction | Tox21 Y=0 (Scaffold Splitting) | Coverage91 | 3 | |
| Conformal Prediction | Tox21 Y=1 (Fingerprint Splitting) | Coverage0.97 | 3 |
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