Zhenyi Zhong

SpectraLLM: Uncovering the Ability of LLMs for Molecule Structure Elucidation from Multi-Spectra

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce **SpectraLLM**, a large language model that performs end-to-end structure prediction by reasoning…