10 papers
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-…
SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction
Yixuan Chen, Bo Liu, Yusen Tan +3
Inferring molecular structures from infrared (IR) spectra is a fundamental yet challenging problem. A key difficulty is that an IR spectrum provides limited structural information:…
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…
A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
Chen Yang, Zheng Fang, Hanyu Sun +7
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and aut…
FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction
Yunhua Zhong, Yixuan Tang, Yifan Li +5
Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deplo…
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
Zheng Fang, Chen Yang, Hai-tao Yu +5
Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating s…
EDBench: Large-Scale Electron Density Data for Molecular Modeling
Hongxin Xiang, Ke Li, Mingquan Liu +7
Existing molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but…