5 papers · 1 filter
Transferable Mass Spectrum Prediction via Reference-Guided Test-time Specialization
Yunhua Zhong, Runting Li, Yifan Li +5
Tandem mass spectrum prediction supports compound identification across metabolomics, natural-product discovery, and environmental analysis. However, pretrained predictors often de…
MM-Spectrum: Multimodal Multi-spectral Molecular Structural Elucidation with a Stable MoE Framework
Hai-tao Yu, Nan Min, Zheng Fang +4
Inferring molecular structures from multimodal spectroscopic measurements requires integrating complementary yet highly heterogeneous signals. However, the common paradigm of direc…
Towards Reasonable Molecular Structure Elucidation from Infrared Spectroscopy with Chemical Feedback
Yusen Tan, Hongyu Zhan, Hai-tao Yu +3
Infrared (IR) spectra provide characteristic signals of molecular structure, which are often interpreted by experts via functional-group identification or library matching, making…
Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples
Yusen Tan, Yixuan Chen, Zheng Fang +8
Infrared (IR) spectroscopy is widely used for chemical sensing, but extracting reliable chemical information from spectra remains challenging. Conventional interpretation is labor-…
Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent
Zheng Fang, Chen Yang, Yusen Tan +9
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck…