Small molecule structure elucidation from NMR spectra with generative and reasoning models
Elucidating the structures of unknown small molecules remains a major challenge in chemistry, pharmacology, and drug discovery. While nuclear magnetic resonance (NMR) spectroscopy is the gold standard for structure elucidation, interpreting spectra remains labor-intensive and requires expert knowledge to navigate the v...
Zi-Yu Xiong, Vanessa Y. Ying, Jonathan Z. Huang et al.
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