Single-property molecular optimization on HIA
99.47Success Rate (SR)DPO-LLM_LLaMA
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| DPO-LLM_LLaMABackbone=LLaMA, Protocol=DPO2026.04 | 99.47 | 0.52 | 7.46 | |
| SFT-LLM_MistralBackbone=Mistral, Protocol=SFT2026.04 | 98.95 | 0.56 | 5.05 | |
| SFT-LLM_LLaMABackbone=LLaMA, Protocol=SFT2026.04 | 98.47 | 0.56 | 5.69 | |
| DPO-LLM_MistralBackbone=Mistral, Protocol=DPO2026.04 | 97.33 | 0.49 | 6.74 | |
| GPT-4oshots=52026.04 | 74 | 0.61 | 2.74 | |
| LLaMAshots=52026.04 | 72.2 | 0.27 | 5.46 | |
| Mistralshots=52026.04 | 72.2 | 0.68 | 1.88 | |
| LlaSmol_Mistral2026.04 | 70.2 | 0.5 | 2.19 | |
| GPT-4oshots=02026.04 | 58.4 | 0.71 | 1.4 | |
| Mistralshots=02026.04 | 57.2 | 0.72 | 1.28 | |
| Claude-3.5shots=52026.04 | 52.2 | 0.63 | 1.62 | |
| LLaMAshots=02026.04 | 30.4 | 0.66 | 3.02 | |
| Claude-3.5shots=02026.04 | 28.8 | 0.63 | 2.33 | |
| ChemLLM2026.04 | 23.6 | 0.74 | 1.95 |