metadata
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.
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.