8 papers
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…
XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction
Hanyu Gao, Bin Cao, Yunyue Su +2
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose cons…
A Multi-Agent System Enables Versatile Information Extraction from the Chemical Literature
Yufan Chen, Ching Ting Leung, Bowen Yu +5
To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential fo…
Towards Large-scale Chemical Reaction Image Parsing via a Multimodal Large Language Model
Yufan Chen, Ching Ting Leung, Jianwei Sun +4
Artificial intelligence (AI) has demonstrated significant promise in advancing organic chemistry research; however, its effectiveness depends on the availability of high-quality ch…
MG-3D: Multi-Grained Knowledge-Enhanced 3D Medical Vision-Language Pre-training
Xuefeng Ni, Linshan Wu, Jiaxin Zhuang +6
3D medical image analysis is pivotal in numerous clinical applications. However, the scarcity of labeled data and limited generalization capabilities hinder the advancement of AI-e…