Molecular Property Classification on Therapeutic Data Commons (TDC) Held-out
0.576ClinToxBOLEK SMILES
Evaluation results
| Method | Links | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| BOLEK SMILESFormat=Chain-of-thought, Rollouts=50, Input representation=SMILES, Evaluation Protocol=Zero-shot, Parameters=4B2026.05 | 0.576 | 0.531 | 0.865 | 0.693 | 0.659 | 0.597 | 0.762 | 0.474 | 0.578 | 0.566 | 0.584 | 0.509 | 0.627 | 0.548 | 0.461 | 0.602 | |
| BOLEK FPFormat=Chain-of-thought, Rollouts=50, Input representation=Fingerprint, Evaluation Protocol=Zero-shot, Parameters=4B2026.05 | 0.561 | 0.571 | 0.79 | 0.725 | 0.64 | 0.628 | 0.767 | 0.598 | 0.62 | 0.575 | 0.626 | 0.504 | 0.647 | 0.543 | 0.567 | 0.624 | |
| Qwen3-4B-InstructFormat=Chain-of-thought, Rollouts=50, Evaluation Protocol=Zero-shot, Parameters=4B2026.05 | 0.554 | 0.505 | 0.622 | 0.533 | 0.523 | 0.466 | 0.647 | 0.504 | 0.583 | 0.5 | 0.561 | 0.59 | 0.6 | 0.492 | 0.594 | 0.552 | |
| TxGemma-9B-ChatEvaluation Protocol=Specialist reference (trained across TDC tasks), Parameters=9B2026.05 | 0.502 | 0.655 | 0.769 | 0.588 | 0.582 | 0.498 | 0.822 | 0.719 | 0.795 | 0.694 | 0.734 | 0.84 | 0.869 | 0.848 | 0.729 | 0.71 |