| license: other | |
| tags: | |
| - drug-discovery | |
| - drugclip | |
| # DrugCLIP epoch 14 | |
| Selected fine-tune checkpoint from the paper-scale DrugCLIP run. Held-out scores below are the corrected rescore in [this report](https://github.com/openssi-dev/ai4sci-tasks/pull/94#issuecomment-6174348916). | |
| `model.pt` SHA-256: `bb108dcec5608b04eee546a0ed57248ab5f956cb61799a8c5611ab9c8da7c772` | |
| Equal-target mean EF at 1% is **16.108**. | |
| | Benchmark | Targets | ROC-AUC | BEDROC (80.5) | EF 1% | | |
| | --- | ---: | ---: | ---: | ---: | | |
| | DUD-E | 102 | 0.769 | 0.295 | 18.056 | | |
| | LIT-PCBA | 15 | 0.577 | 0.038 | 2.861 | | |
| Random ranking is EF 1. | |
| The checkpoint is fine-tune epoch 14, selected by development BEDROC 0.4288. Fine-tuning stopped at epoch 34 after patience 20. The model has 95,305,418 parameters. Pocket atoms were scored with element tokens, a 511-atom test crop, and the author pooling (DUD-E median/MAD, then max; LIT-PCBA max). | |
| Exact benchmark means from that rescore: | |
| | Benchmark | ROC-AUC | BEDROC (80.5) | EF 1% | | |
| | --- | ---: | ---: | ---: | | |
| | DUD-E | 0.7686053801137084 | 0.29458757122655027 | 18.055988235981932 | | |
| | LIT-PCBA | 0.5774894830416493 | 0.0381821961785978 | 2.861166091212881 | | |
| Overall equal-target mean EF at 1% is 16.107934114857695. | |