Reaction Prediction on USPTO-MIT
91Exact MatchChemformer
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Chemformershot=0-shot2025.05 | 91 | 96.1 | 1.26 | 100 | 97 | 97 | 96 | 97 | |
| Ours (Stage 1+2)shot=0-shot2025.05 | 91 | 98.4 | 0.97 | 100 | 98 | 98 | 96 | 98 | |
| Ours (Stage 1)shot=0-shot2025.05 | 87 | 97.1 | 1 | 100 | 97 | 97 | 95 | 96 | |
| Text+ChemT5shot=0-shot2025.05 | 83 | 96 | 7.42 | 98 | 96 | 96 | 94 | 95 | |
| ChemToolAgentshot=0-shot2025.05 | 78 | — | — | 98 | — | — | — | 98 | |
| ChemCrowshot=0-shot2025.05 | 70 | 90.2 | 10.11 | 90 | 95 | 93 | 90 | 93 | |
| InstructMolshot=0-shot2025.05 | 54 | 96.7 | 10.85 | 100 | 88 | 78 | 74 | 80 | |
| ChemDFM-13Bshot=0-shot2025.05 | 39 | 80.6 | 10.38 | 96 | 77 | 69 | 65 | 70 | |
| Deepseek-R1shot=0-shot2025.05 | 10 | 76.2 | 16.04 | 75 | 60 | 53 | 48 | 54 | |
| Mol-Instructionshot=0-shot2025.05 | 5 | 65.4 | 27.26 | 100 | 51 | 31 | 26 | 36 | |
| GPT-4oshot=0-shot2025.05 | 1 | 65.8 | 27.24 | 81 | 54 | 39 | 33 | 42 | |
| Llama3-70bshot=0-shot2025.05 | 0 | 55.2 | 282.46 | 85 | 48 | 35 | 31 | 38 |