18 citations · 23 across the 8 of their papers we have counts for
10 papers
Learning Transferable Reaction Mechanisms from Visual Chemical Knowledge
Yujian Yuan, Jiaxin Xu, Xin Cai +4
Reaction mechanisms describe the step-by-step transformations underlying chemical reactions and are central to reaction analysis and synthesis. Learning-based models have achieved…
ViCoR: Reliable Molecular Structure Extraction via Spatially Aligned Verification and Executable Revision
Yujian Yuan, Xin Cai, Yufan Chen +5
Reliable optical chemical structure recognition (OCSR) is essential for building high-quality chemical data from scientific literature, yet even small recognition errors can propag…
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…
SMiCRM: A Benchmark Dataset of Mechanistic Molecular Images
Ching Ting Leung, Yufan Chen, Hanyu Gao
Optical chemical structure recognition (OCSR) systems aim to extract the molecular structure information, usually in the form of molecular graph or SMILES, from images of chemical…
MolNexTR: A Generalized Deep Learning Model for Molecular Image Recognition
Yufan Chen, Ching Ting Leung, Yong Huang +3
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge,…