Molecular Optimization on DILI TDC (test)
18.451Improvement (%)MolLingo
Evaluation Results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| MolLingoBase Model=Gemini-3-Pro, Representation=Block-based2026.05 | 18.451 | 45.515 | 839.797 | 0.622 | 3.166 | 100 | |
| MolLingoBase Model=GPT-5.4, Representation=Block-based2026.05 | 13.028 | 36.608 | 476.929 | 0.597 | 3.087 | 100 | |
| MolLingoBase Model=Claude-4.6-Sonnet, Representation=Block-based2026.05 | 10.185 | 43.126 | 439.238 | 0.56 | 3.1851 | 100 | |
| Claude-4.6-SonnetRepresentation=SMILES2026.05 | 9.543 | 16.94 | 161.658 | 0.645 | 2.877 | 100 | |
| Qwen2-7B-InstructRepresentation=SMILES2026.05 | 8.621 | 14.866 | 128.16 | 0.568 | 2.707 | 100 | |
| Qwen2-14B-InstructRepresentation=SMILES2026.05 | 8.621 | 14.866 | 128.16 | 0.568 | 2.707 | 100 | |
| GPT-5.4Representation=SMILES2026.05 | -32.053 | 12.178 | -390.341 | 0.681 | 2.729 | 95.224 | |
| Gemini-3-ProRepresentation=SMILES2026.05 | -46.611 | 14.741 | -687.093 | 0.645 | 2.884 | 97.711 |