Multi-property Molecular Optimization on BDQ
86.67Success Rate (SR)DPO-LLM
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| DPO-LLMBackbone=LLaMA, Protocol=DPO2026.04 | 86.67 | 51 | 6.52 | |
| DPO-LLMBackbone=Mistral, Protocol=DPO2026.04 | 85.87 | 52 | 6.22 | |
| SFT-LLMBackbone=Mistral, Protocol=SFT2026.04 | 83.95 | 55 | 4.98 | |
| SFT-LLMBackbone=LLaMA, Protocol=SFT2026.04 | 78.95 | 56 | 4.49 | |
| LlaSmolBackbone=Mistral2026.04 | 31.4 | 66 | 0.93 | |
| Claude-3.5shot_count=5-shot2026.04 | 29.4 | 43 | 3.8 | |
| Mistralshot_count=5-shot2026.04 | 17 | 60 | 2.32 | |
| LLaMAshot_count=5-shot2026.04 | 16.6 | 43 | 5.7 | |
| Claude-3.5shot_count=0-shot2026.04 | 13 | 62 | 1.14 | |
| GPT-4oshot_count=1-shot2026.04 | 7.6 | 66 | 0.61 | |
| Mistralshot_count=0-shot2026.04 | 3 | 76 | 0.53 | |
| LLaMAshot_count=0-shot2026.04 | 2.2 | 64 | 0.53 | |
| GPT-4oshot_count=0-shot2026.04 | 2 | 69 | 0.62 | |
| ChemLLM2026.04 | 1 | 55 | 0.82 |