PubChem
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Text-to-Molecule Retrieval | PubChem324k (test) | Accuracy66 | 18 | |
| Molecule-to-Text Retrieval | PubChem324k (test) | Accuracy66.6 | 18 | |
| Column Type Annotation | Pubchem-15 | Micro-F163.3 | 9 | |
| Column Type Annotation | Pubchem-20+ | Micro F172 | 9 | |
| Molecule Captioning | PubChem324k (test) | BLEU-238.7 | 9 | |
| High-throughput screening | PubChem AID 485290 | logAUC [0.001, 0.1]49.8 | 8 | |
| High-throughput screening | PubChem AID 2689 | logAUC [0.001, 0.1]0.415 | 8 | |
| High-throughput screening | PubChem AID 488997 | logAUC0.384 | 8 | |
| High-throughput screening | PubChem AID 463087 | logAUC (0.001, 0.1)39.9 | 8 | |
| High-throughput screening | PubChem AID 2258 | logAUC [0.001, 0.1]38 | 8 | |
| High-throughput screening | PubChem AID 435034 | logAUC [0.001, 0.1]0.281 | 8 | |
| High-throughput screening | PubChem AID 1798 | logAUC28.2 | 8 | |
| High-throughput screening | PubChem AID 435008 | logAUC25.5 | 8 | |
| Energy prediction | PubChem | MAE (mHa)1.63 | 8 | |
| Energy and force prediction | PubChem size extrapolation | Energy (E)0.63 | 6 | |
| IUPAC name prediction | PubChem324k (test) | BLEU-275 | 5 | |
| Graph Reconstruction | PubChem32 | Edit Distance0.14 | 4 | |
| Graph Reconstruction | PubChem16 | Edit Distance0.05 | 4 | |
| Regression on molecular properties | PubChem32 | Dipole Moment MSE0.2937 | 3 | |
| Regression on molecular properties | PubChem 16 | Dipole Moment MSE0.3219 | 3 | |
| Molecule-to-Caption Translation | PubChem | BLEU-20.414 | 3 | |
| Cap2Mol | PubChem | BLEU76.32 | 3 | |
| CCSD solver convergence | PubChem (out-of-distribution) | Average Convergence Cycles6.3 | 2 | |
| Density matrix estimation | PubChem | Frobenius Norm Error0.36 | 2 |
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