Reaction Feasibility Prediction on FREA Infeasible 1.0 (test)
100Accuracy (%)Theoretical Upper Bound
Evaluation results
| Method | Links | ||
|---|---|---|---|
| Theoretical Upper Bound2026.05 | 100 | 99.9 | |
| Claude-Sonnet-4.6Category=LLM-based Methods2026.05 | 96.53 | 86.98 | |
| ChemformerCategory=Single-Tool Methods2026.05 | 95.53 | 84.06 | |
| BERTCategory=Single-Tool Methods2026.05 | 95.5 | 88.75 | |
| DRFPCategory=Single-Tool Methods2026.05 | 95.1 | 83.07 | |
| ToolEyesCategory=LLM-based Methods2026.05 | 94.77 | 88.14 | |
| MolecularCategory=Single-Tool Methods2026.05 | 93.27 | 84.05 | |
| HarderMoECategory=Dynamic Methods2026.05 | 92.97 | 89.85 | |
| ARMORCategory=LLM-based Methods, Backbone=T3Q-Qwen-14B2026.05 | 91.67 | 91.62 | |
| Weighted VotingCategory=Statistical Methods2026.05 | 91.2 | 86.98 | |
| PromptingLlamaCategory=Single-Tool Methods, Backbone=Llama2026.05 | 84.67 | 64.8 | |
| DeepSeek-v4-flashCategory=LLM-based Methods2026.05 | 84.67 | 81.59 | |
| KNORA-UCategory=Dynamic Methods2026.05 | 83.37 | 82.12 | |
| Majority VotingCategory=Statistical Methods2026.05 | 83.23 | 82.94 | |
| KNORA-ECategory=Dynamic Methods2026.05 | 83.23 | 82.94 | |
| Dora_xgbCategory=Single-Tool Methods2026.05 | 79.6 | 61.8 | |
| DES-KNNCategory=Dynamic Methods2026.05 | 75.03 | 75.61 | |
| StaticSelCategory=Statistical Methods2026.05 | 66.37 | 71.94 | |
| Random SelectionCategory=Statistical Methods2026.05 | 66.29 | 67.09 | |
| MolecularT3QCategory=Single-Tool Methods, Backbone=T3Q2026.05 | 64.1 | 69.55 | |
| GPT-5.4-miniCategory=LLM-based Methods2026.05 | 64.03 | 72.72 | |
| PromptingT3QCategory=Single-Tool Methods, Backbone=T3Q2026.05 | 61.83 | 59.59 | |
| ChemformerT3QCategory=Single-Tool Methods, Backbone=T3Q2026.05 | 59.63 | 66.52 | |
| DES-ClusteringCategory=Dynamic Methods2026.05 | 59.5 | 68.16 | |
| ICLT3QCategory=Single-Tool Methods, Backbone=T3Q2026.05 | 50.5 | 57.97 | |
| MolecularLlamaCategory=Single-Tool Methods, Backbone=Llama2026.05 | 36.9 | 48.57 | |
| ChemformerLlamaCategory=Single-Tool Methods, Backbone=Llama2026.05 | 30.4 | 43.52 | |
| ICLLlamaCategory=Single-Tool Methods, Backbone=Llama2026.05 | 20.3 | 31.14 |