Small molecule structure elucidation from NMR spectra with generative and reasoning models
Ziyu Xiong, Vanessa Y. Ying, Jonathan Z. Huang, Zane Koch, Joseph D. Clark, Robert C. Heeter, Joon Soo An, Karit Matanachai, Samuel G. Rodriques, Andrew D. White, Mohammad R. Seyedsayamdost, Ellen D. Zhong
This paper introduces an AI system for automated small molecule structure elucidation from NMR spectra, combining generative models with reasoning agents to outperform existing tools.
bioRxiv · Oct 31, 2026 · PreprintBioinformatics