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I. Morales

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Preprint Jul 2026

NMR Elucidation as an Agentic Search Problem, Not a Modeling Problem

The results show that reframing NMR elucidation as an LLM-guided constrained search, rather than a modeling task, yields substantial gains and suggests a path toward multi-step orchestration frameworks that integrate a variety of tools, models, and domain knowledge to assist in automating spectroscopic analysis.

I. Morales, Damon J. Hinz, Marvin Alberts et al. · 0 citations