Jiaqing Xie

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About Me

I am a first-year PhD student in the School of Computer Science at Fudan University. My research develops learning methods grounded in graph structure and spectral theory, with the goal of accelerating graph optimization and scientific discovery.

Research Interests

• AI-Accelerated Advanced Graph Optimization
• Spectral Graph Theory
• Graph Algorithms for Science with AI

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Publications

2026

• Haiyuan Wan, Chen Yang, Junchi Yu, Meiqi Tu, Jiaxuan Lu, Di Yu, Jianbao Cao, Ben Gao, Jiaqing Xie, Aoran Wang, Wenlong Zhang, Philip Torr, Dongzhan Zhou
  Deep Research Arena: The First Exam of LLMs’ Research Abilities via Seminar-Grounded Tasks
  AAAI-26
• Florian Grötschla, Jiaqing Xie, Roger Wattenhofer
  Benchmarking Positional Encodings for GNNs and Graph Transformers [PDF] [Code]
  KDD-26
• Zhuo Yang, Jiaqing Xie, Shuaike Shen, Daolang Wang, Yeyun Chen, Ben Gao, Shuzhou Sun, Biqing Qi, Dongzhan Zhou, Lei Bai, Linjiang Chen, Shufei Zhang, Qinying Gu, Jun Jiang, Tianfan Fu, Yuqiang Li
  SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
  KDD-26
• Liujia Yang, Zhuo Yang, Jiaqing Xie, Yubin Wang, Ben Gao, Xingjian Wei, Jiaxing Sun, Jiang Wu, Conghui He, Yuqiang Li, Qinying Gu
  NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
  KDD-26
• Zheng Fang, Chen Yang, Haitao Yu, Haoming Luo, Haitao He, Jiaqing Xie, Zhuo Yang, Yuqiang Li, Jun Xia
  NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
  KDD-26
• Wanhao Liu, Weida Wang, Jiaqing Xie, Suorong Yang, Jue Wang, Benteng Chen, Guangtao Mei, Zonglin Yang, Shufei Zhang, Yuchun Mo, Lang Cheng, Jin Zeng, Houqiang Li, Wanli Ouyang, Yuqiang Li
  PolyReal: A Benchmark for Real-World Polymer Science Workflows
  CVPR-26
• Shuaike Shen, Ke Liu, Jiaqing Xie, Shangde Gao, Chunhua Shen, Ge Liu, Mireia Crispin-Ortuzar, Shangqi Gao
  R²-Seg: Training-Free OOD Medical Tumor Segmentation via Anatomical Reasoning and Statistical Rejection [PDF]
  CVPR-26 Oral, Best Paper Candidate
• Jiaqing Xie, Yuxin Wang, Xipeng Qiu
  GSF-χ: Global Stereochemical Fields for Chiral Graph Transformers
  arXiv-26 Submitted, September 2026.
• Jiaqing Xie, Yuxin Wang
  Gauge-Invariant Learnable Spectral Positional Encodings for Directed Graphs via Hermitian Block Krylov Subspaces [arXiv]
  arXiv-26
• Wanhao Liu, Jiaqing Xie, Qian Tan, Weida Wang, Jue Wang, Ran Sun, Zhuo Yang, Wanli Ouyang, Lei Bai, Tianfan Fu, Lu Chen, Xin Chen, Yuqiang Li
  OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields [arXiv]
  arXiv-26
• Zhuo Yang, Jiaying He, Jiaqing Xie, Daolang Wang, Xipeng Qiu, Yuxin Wang, Tianfan Fu, Beilun Wang
  ABOPD: Antibody CDR Design via On-Policy Distillation [arXiv]
  arXiv-26
• Yanchao Li, Wanhao Liu, Ben Gao, Jiaqing Xie, Zhehong Ai, Na Zou, Yuqiang Li, Tianfan Fu
  SkillsInjector: Dynamic Skill Context Construction for LLM Agents [arXiv]
  arXiv-26
• Yanchao Li, Wanhao Liu, Jiaqing Xie, Ben Gao, Yanbo Wang, Tianfan Fu, Yuqiang Li
  Reachability Is Not Realization: Tracing the Sources of LLM Benchmark Gains [arXiv]
  arXiv-26
• Yanchao Li, Jiaqing Xie, Ben Gao, Wanhao Liu, Yanbo Wang, TY Tsui, Jinfei Liu, Yuqiang Li, Tianfan Fu
  Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts [arXiv]
  arXiv-26

2025

• Jiaqing Xie, Weida Wang, Ben Gao, Zhuo Yang, Haiyuan Wan, Shufei Zhang, Tianfan Fu, Yuqiang Li
  Qcbench: Evaluating large language models on domain-specific quantitative chemistry
  JCIM-25
• Jiaqing Xie, Yuqiang Li, Tianfan Fu
  DeepProtein: deep learning library and benchmark for protein sequence learning
  Bioinformatics-25
• Shuaike Shen, Jiaqing Xie, Zhuo Yang, Antong Zhang, Shuzhou Sun, Ben Gao, Tianfan Fu, Biqing Qi, Yuqiang Li
  SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning [arXiv]
  arXiv-25
• Zhuo Yang, Yeyun Chen, Jiaqing Xie, Ben Gao, Shuaike Shen, Wanhao Liu, Liujia Yang, Beilun Wang, Tianfan Fu, Yuqiang Li
  MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization [arXiv]
  arXiv-25
• Jiaqing Xie
  A comparative analysis of sparse autoencoder and activation difference in language model steering [arXiv]
  arXiv-25

2024

• Yuxin Wang, Xiannian Hu, Jiaqing Xie, Zhangyue Yin, Yunhua Zhou, Xipeng Qiu, Xuanjing Huang
  Graph Structure Learning via Lottery Hypothesis at Scale
  ACML-23

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© 2026 Jiaqing Xie