Single-Property Molecular Optimization (QED) on ZINC 250k 200 lead molecules
91Success Rate (SR)MolMem
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| MolMemBackbone=Qwen2.5-1.5B, Optimization Paradigm=Expert2026.04 | 91 | 47 | 24 | |
| PEIT-LLMBackbone=Llama3.1-8B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 82.5 | 47 | 23 | |
| ChemLLMBackbone=ChemLLM-7B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 69 | 65 | 21 | |
| Direct RetrievalBackbone=N/A, Optimization Paradigm=Apprentice, Method Category=Retrieval-based2026.04 | 68.5 | 43 | 21 | |
| Direct PromptBackbone=Qwen2.5-3B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 67.5 | 63 | 20 | |
| GeLLM3OBackbone=Llama3.1-8B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 61.5 | 56 | 19 | |
| Graph-GABackbone=N/A, Optimization Paradigm=Novice2026.04 | 59.5 | 49 | 13 | |
| Direct PromptBackbone=Qwen2.5-1.5B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 53 | 66 | 18 | |
| SFT-onlyBackbone=Qwen2.5-3B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 48 | 61 | 17 | |
| LlaSMolBackbone=Mistral-7B, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 38 | 45 | 14 | |
| SFT-onlyBackbone=Qwen2.5-1.5B, Optimization Paradigm=Apprentice, Method Category=Prompting & SFT2026.04 | 37 | 62 | 14 | |
| Reinvent 4Backbone=Transformer, Optimization Paradigm=Novice2026.04 | 33.5 | 50 | 14 | |
| QMOBackbone=GRU, Optimization Paradigm=Novice2026.04 | 16.5 | 53 | 16 | |
| MOLLEOBackbone=BioT5, Optimization Paradigm=Apprentice, Method Category=Task-Specific LLM2026.04 | 15 | 68 | 8 |