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d4bed92 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | # ailab-bio/RetroTAC
Caruana-weighted ensemble of 27 per-fold PROTAC
synthesizability surrogate models (GNN:13, MLP:7, XGB:7), selected by greedy
forward ensemble selection over 5x5-CV fold models -- see
`scripts/models/evaluation.py`'s `EnsembleSelector.greedy_selection` /
`run_ensemble_strategies` in the [RetroTAC](https://github.com/ribesstefano/RetroTAC) repo.
- method: `caruana`
- rmse: 0.1320
## Usage
```python
from retrotac.models.ensemble import RetroTAC
model = RetroTAC.from_pretrained("ailab-bio/RetroTAC")
predictions = model.predict(["CCO", "c1ccccc1"])
```
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