Agentic AI Matches Grad Chemists in NMR Structure Elucidation
The paper shows an autonomous AI agent, guided by a frozen LLM, that treats NMR interpretation as a constrained search rather than direct prediction. On benchmark datasets it reaches 71% top‑1 accuracy, on par with graduate students (66%) and beating zero‑shot deep models. This reframes spectroscopic analysis toward tool‑orchestrated reasoning.