Structure Elucidation on NIST experimental IR spectra (test)
10.3Top-1 AccuracyIR-Agent
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| IR-AgentBackbone=o3-mini, Agent Configuration=multi2025.08 | 10.3 | 17.8 | 19.9 | 21.6 | |
| TransformerAgent Configuration=-2025.08 | 9.8 | 16.9 | 17.6 | 17.6 | |
| IR-AgentBackbone=GPT-4o-mini, Agent Configuration=multi2025.08 | 9.3 | 15.2 | 16.7 | 17.6 | |
| IR-AgentBackbone=GPT-4o, Agent Configuration=multi2025.08 | 9.3 | 15.3 | 17.7 | 20.4 | |
| IR-AgentBackbone=o3-mini, Agent Configuration=single2025.08 | 8.7 | 15.3 | 17.9 | 19.7 | |
| IR-AgentBackbone=GPT-4o, Agent Configuration=single2025.08 | 8.3 | 13.5 | 16.5 | 19.4 | |
| IR-AgentBackbone=GPT-4o-mini, Agent Configuration=single2025.08 | 7.2 | 11.8 | 13.3 | 15.7 |