arxivcs.LG2026-07-07
NMR Elucidation as an Agentic Search Problem, Not a Modeling Problem
Irina Espejo Morales, Damon Hinz, Marvin Alberts, Geraud Krawezik, Haewon Jeong, Shirley Ho
Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology. We demonstrate that an agentic AI system can perform this task at a level comparable to graduate-level chemistry students. Instead…