Single-Property Molecular Optimization (SA) on ZINC-250k 200 lead molecules
63.5Success Rate (SR)MolMem
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| MolMemBackbone=Qwen2.5-1.5B, Optimization Paradigm=Expert2026.04 | 63.5 | 0.45 | 34 | |
| Graph-GABackbone=N/A, Optimization Paradigm=Novice2026.04 | 46 | 0.48 | 20 | |
| PEIT-LLMBackbone=Llama3.1-8B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 45 | 0.5 | 31 | |
| Direct RetrievalBackbone=N/A, Optimization Paradigm=Apprentice, Method Category=Retrieval-based2026.04 | 38 | 0.44 | 30 | |
| ChemLLMBackbone=ChemLLM-7B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 35.5 | 0.69 | 27 | |
| Direct PromptBackbone=Qwen2.5-3B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 34 | 0.66 | 27 | |
| LlaSMolBackbone=Mistral-7B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 20.5 | 0.5 | 19 | |
| Reinvent 4Backbone=Transformer, Optimization Paradigm=Novice2026.04 | 18.5 | 0.47 | 21 | |
| GeLLM3OBackbone=Llama3.1-8B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 14.5 | 0.57 | 16 | |
| Direct PromptBackbone=Qwen2.5-1.5B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 13 | 0.69 | 16 | |
| SFT-onlyBackbone=Qwen2.5-3B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 10.5 | 0.62 | 16 | |
| SFT-onlyBackbone=Qwen2.5-1.5B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 8 | 0.62 | 13 | |
| MOLLEOBackbone=BioT5, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 8 | 0.81 | 2 | |
| QMOBackbone=GRU, Optimization Paradigm=Novice2026.04 | 6.5 | 0.52 | 15 |