MOSES
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Unconditional Molecular Generation | MOSES | Validity100 | 20 | |
| Molecular Graph Generation | MOSES | Validity100 | 13 | |
| Molecular Graph Generation | MOSES (test) | Validity100 | 13 | |
| Molecule Generation | MOSES (test) | Validity100 | 11 | |
| Molecular Generation | MOSES scaffold (test) | FCD0.828 | 10 | |
| Unconditional molecule generation | MOSES SF (test) | Validity100 | 6 | |
| Scaffold extension | MOSES (test) | Validity83.9 | 3 | |
| Scaffold extension | MOSES | Validity83.9 | 3 | |
| Multi-property guided molecular generation | MOSES (test) | MAE (QED)0.061 | 3 | |
| Multi-property guided molecular generation | MOSES | MAE (QED)0.061 | 3 | |
| Molecule property optimization | MOSES braf 1.0 (test) | Hit Ratio0 | 2 | |
| Molecule property optimization | MOSES fa7 1.0 (test) | Hit Ratio0 | 1 | |
| Molecule property optimization | MOSES jak2 1.0 (test) | Metric- | 0 | |
| Molecule property optimization | MOSES 5ht1b 1.0 (test) | Metric- | 0 | |
| Molecule property optimization | MOSES parp1 1.0 (test) | Metric- | 0 |
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