1 citations · 1 across the 2 of their papers we have counts for
3 papers
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…
physics.chem-ph2025★ 1 cited
Large Language Models to Accelerate Organic Chemistry Synthesis
Yu Zhang, Yang Han, Shuai Chen +10
Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials a…
physics.chem-ph2024
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
Kaipeng Zeng, Bo yang, Xin Zhao +5
Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, ha…