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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 repo.
- method:
caruana - rmse: 0.1320
Usage
from retrotac.models.ensemble import RetroTAC
model = RetroTAC.from_pretrained("ailab-bio/RetroTAC")
predictions = model.predict(["CCO", "c1ccccc1"])
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