Preprint
Aug 2026
Towards Reasonable Molecular Structure Elucidation from Infrared Spectroscopy with Chemical Feedback
Infrared (IR) spectra provide characteristic signals of molecular structure, which are often interpreted by experts via functional-group identification or library matching, making the process time-consuming and ambiguous. Recent machine learning methods have made progress in molecular structure elucidation using molecu...
Yusen Tan, Hongyu Zhan, Hai-tao Yu et al.
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