NMR spectral simulation on SpecMol-Bench 13C-NMR 1.0 (test)
86SsetMestReNova
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MestReNovaModel Category=Specialized Tool2025.09 | 86 | 95.1 | |
| SpecMol-7BModel Category=LLM-Based Model2025.09 | 71.4 | 83.5 | |
| KIMI-K2Model Category=LLM-Based Model2025.09 | 56.4 | 77.5 | |
| GPT-5-miniModel Category=LLM-Based Model2025.09 | 52.6 | 72.7 | |
| o3-miniModel Category=LLM-Based Model2025.09 | 50.5 | 71 | |
| Qwen3-235BModel Category=LLM-Based Model2025.09 | 48.1 | 69.4 | |
| DeepSeek-V3Model Category=LLM-Based Model2025.09 | 46.8 | 66.7 | |
| Gemini-2.5-Flash-liteModel Category=LLM-Based Model2025.09 | 40.2 | 57.6 |