Author

Xiaokang Yang

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Jul 2026

MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model

MS-GPT is introduced, which recasts fingerprint-mediated de novo elucidation as spectrum-induced posterior querying of a conditional molecule-language model, and shows that efficient autoregressive molecular generation continues to improve recall with a little additional inference cost.

Xin Zhao, Yumin Liu, Zhuowei Li et al. · arXiv.org · 0 citations