6 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…
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…
LoReC: Rethinking Large Language Models for Graph Data Analysis
Hongyu Zhan, Qixin Wang, Yusen Tan +6
The advent of Large Language Models (LLMs) has fundamentally reshaped the way we interact with graphs, giving rise to a new paradigm called GraphLLM. As revealed in recent studies,…