---
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.