21 citations · 26 across the 6 of their papers we have counts for
Showing cs.LGShow all
2 papers · 1 filter
cs.LG2026
MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model
Xin Zhao, Yumin Liu, Zhuo Li +5
Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry. Most existing approaches to MS/MS identification remain tied…
cs.LG2024★ 1 cited
A General-Purpose Framework for Chemical Reaction Representation with Atomic Correspondence and Flexible Condition Adaptation
Kaipeng Zeng, Xianbin Liu, Yu Zhang +3
Motivation: Organic synthesis is fundamental to the chemical industry, particularly in domains such as pharmaceutical development. While artificial intelligence offers powerful too…