5 papers
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…
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…
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…
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…