Retrosynthetic Planning on USPTO-190
100Success RateRetro*
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| Retro*Model=G2E2026.05 | 100 | — | — | — | |
| Retro*Model=PDVN2026.05 | 98.9 | — | — | — | |
| MORetro* (BO)Model=G2E2026.05 | 97.9 | -2.1 | — | — | |
| MORetro* (BO)Model=PDVN2026.05 | 96.8 | -2.1 | — | — | |
| G2EAlgorithm=MO-MCTS, Search budget=N=3002026.05 | 95.3 | -0.61 | 0.43 | 0.45 | |
| PDVNAlgorithm=MO-MCTS, Search budget=N=3002026.05 | 93.7 | -0.32 | 0.6 | 0.64 | |
| LLM-Syn-PlannerBackbone=DeepSeek-V3, N=5002025.05 | 92.6 | — | — | — | |
| LLM-Syn-PlannerBackbone=GPT-4o, N=5002025.05 | 92.1 | — | — | — | |
| LLM-Syn-PlannerBackbone=DeepSeek-V3, N=3002025.05 | 92.1 | — | — | — | |
| LLM-Syn-PlannerBackbone=GPT-4o, N=3002025.05 | 91.1 | — | — | — | |
| FixedModel=G2E2026.05 | 90.5 | -9.5 | — | — | |
| RootAlignedSearch Strategy=Retro*, N=3002025.05 | 88.9 | — | — | — | |
| RootAlignedSearch Strategy=Retro*, N=5002025.05 | 88.9 | — | — | — | |
| RootAlignedSearch Strategy=Retro*, N=1002025.05 | 86.8 | — | — | — | |
| RootAlignedSearch Strategy=MCTS, N=3002025.05 | 81.1 | — | — | — | |
| RootAlignedSearch Strategy=MCTS, N=5002025.05 | 81.1 | — | — | — | |
| Graph2EditsSearch Strategy=Retro*, N=5002025.05 | 80 | — | — | — | |
| RootAlignedSearch Strategy=MCTS, N=1002025.05 | 79.4 | — | — | — | |
| LocalRetroSearch Strategy=Retro*, N=5002025.05 | 73.7 | — | — | — | |
| FixedModel=PDVN2026.05 | 69.8 | -29.1 | — | — | |
| LocalRetroSearch Strategy=Retro*, N=3002025.05 | 65.8 | — | — | — | |
| LLM-Syn-PlannerBackbone=GPT-4o, N=1002025.05 | 64.7 | — | — | — | |
| Graph2EditsSearch Strategy=MCTS, N=5002025.05 | 63.5 | — | — | — | |
| LLM-Syn-PlannerBackbone=DeepSeek-V3, N=1002025.05 | 62.1 | — | — | — | |
| Retro*Model=NeuralSym2026.05 | 61.6 | — | — | — | |
| MORetro* (BO)Model=NeuralSym2026.05 | 60 | -1.6 | — | — | |
| Graph2EditsSearch Strategy=Retro*, N=3002025.05 | 59.4 | — | — | — | |
| LocalRetroSearch Strategy=MCTS, N=5002025.05 | 58.3 | — | — | — | |
| Graph2EditsSearch Strategy=MCTS, N=3002025.05 | 54.7 | — | — | — | |
| Graph2EditsSearch Strategy=Retro*, N=1002025.05 | 51.1 | — | — | — | |
| LocalRetroSearch Strategy=Retro*, N=1002025.05 | 51 | — | — | — | |
| LocalRetroSearch Strategy=MCTS, N=3002025.05 | 50.9 | — | — | — | |
| FixedModel=NeuralSym2026.05 | 47.4 | -14.2 | — | — | |
| LocalRetroSearch Strategy=MCTS, N=1002025.05 | 44.3 | — | — | — | |
| Graph2EditsSearch Strategy=MCTS, N=1002025.05 | 42.7 | — | — | — | |
| NeuralSymAlgorithm=MO-MCTS, Search budget=N=3002026.05 | 33.7 | -0.39 | 0.17 | 0.51 | |
| LLMSearch Strategy=MCTS, N=5002025.05 | 31.3 | — | — | — | |
| LLMSearch Strategy=Retro*, N=5002025.05 | 30.6 | — | — | — | |
| LLMSearch Strategy=MCTS, N=3002025.05 | 27.2 | — | — | — | |
| LLMSearch Strategy=Retro*, N=3002025.05 | 26.8 | — | — | — | |
| LLMSearch Strategy=MCTS, N=1002025.05 | 25.8 | — | — | — | |
| LLMSearch Strategy=Retro*, N=1002025.05 | 23.2 | — | — | — |