Jiaqing Xie

Fudan University CS PhD Candidate

godxie.steven [AT] gmail.com

Bio

Hello! I am Jiaqing. I was graduated in May 2025 at ETH Zurich (CS Rank@4). I am an incoming CS PhD Student at Fudan University since Sept 2026. My research interests are (1) Flow Matching, and Diffusion Models; (2) Graph Neural Networks and Graph Transformers; (3) Their Applications in Physical Science.

News:

  • [2026/04] We released GeoBA in May.
  • [2026/04] We released ChemClaw, an agentic framework for chemistry with modular skills.
  • [2026/03] Two second-authored papers are accepted by CVPR 2026 (One Main, One Findings).
  • [2026/02] We launched NMRGym and NMRTrans for better NMR structure elucidation
  • [2025/11] First Co-authored Paper GraphPEBench is accepted by KDD 2026
  • [2025/11] One Paper DeepResearchArena is accepted by AAAI 2026
  • [2025/10] First Authored Paper QCBench is published in JCIM 2025
  • [2025/05] First Authored Paper DeepProtein is published in Bioinformatics 2025

    • Vitæ

    Publications

    Most recent publications on Google Scholar.
    ‡ indicates equal contribution.

    Graph Neural Networks

    GeoBA: Geometry-Biased Attention for Molecular Property Prediction

    Jiaqing Xie, Ziheng Chi, Zhuo Yang

    Under Review, Arxiv

    Benchmarking Positional Encodings for GNNs and Graph Transformers

    Florian Grotschla‡, Jiaqing Xie‡ and Roger Wattenhofer

    KDD 2026

    Paper Code
    AI for Physical Science

    VibraFlow: Vibrational Spectra Interconversion via Flow Matching

    Jiaqing Xie, Zhuo Yang, Ben Gao, Shuaike Shen, Tianfan Fu, Yuqiang Li

    To be released

    NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation

    Zheng Fang, Chen Yang, Hai-tao Yu, Haoming Luo, Haitao He, Jiaqing Xie, Zhuo Yang, Yuqiang Li, Jun Xia

    Under Review, Arxiv

    Paper Code

    NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

    Liujia Yang‡, Zhuo Yang‡, Jiaqing Xie‡, Yubin Wang‡, Ben Gao, Tianfan Fu, Xingjian Wei, Jiaxing Sun, Jiang Wu, Conghui He, Yuqiang Li, Qinying Gu

    Under Review, Arxiv

    Paper Code

    SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy

    Zhuo Yang‡, Jiaqing Xie‡, Shuaike Shen, Daolang Wang, Yeyun Chen, Ben Gao, Shuzhou Sun, Biqing Qi, Dongzhan Zhou, Lei Bai, Linjiang Chen, Shufei Zhang, Jun Jiang, Tianfan Fu, and Yuqiang Li

    Under Review, Arxiv

    Paper Code

    PolyReal: A Benchmark for Real-World Polymer Science Workflows

    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

    CVPR 2026 Findings

    Paper Code

    DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning

    Jiaqing Xie, Yuqiang Li and Tianfan Fu

    Bioinformatics 2025

    Paper Code
    Large Language Models

    ChemClaw: An Agentic Framework for Chemistry with Modular Skills

    Ben Gao‡, Yi Ban‡, Laiao Lu‡, Zhuo Yang‡, Jiaqing Xie‡, Penghui Li, Tianfan Fu, Yuqiang Li

    Under Review @ Science Bulletin (IF = 21.1)

    MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization

    Zhuo Yang‡, Yeyun Chen‡, Jiaqing Xie, Ben Gao, Shuaike Shen, Wanhao Liu, Liujia Yang, Beilun Wang, Tianfan Fu, Yuqiang Li

    Under Review, Arxiv

    Paper Code

    SpecMol: A Unified Framework for Spectroscopy-Grounded Molecular Modeling and Evaluation

    Shuaike Shen‡, Jiaqing Xie‡, Zhuo Yang, Antong Zhang, Shuzhou Sun, Ben Gao, Tianfan Fu, Biqing Qi, Yuqiang Li

    Under Review, Arxiv

    Paper Code

    When to Use SAEs for LLM Steering: A Comparative Study with Mean Activation Differences

    Jiaqing Xie

    Under Review, Arxiv

    Paper Code

    R2-Seg: Training-Free OOD Medical Tumor Segmentation via Anatomical Reasoning and Statistical Rejection

    Shuaike Shen‡, Ke Liu‡, Jiaqing Xie, Shangde Gao, Chunhua Shen, Ge Liu, Mireia Crispin-Ortuzar, Shangqi Gao

    CVPR 2026

    Paper Code

    QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry

    Jiaqing Xie‡, Weida Wang‡, Ben Gao‡, Zhuo Yang, Haiyuan Wan, Shufei Zhang, Tianfan Fu, and Yuqiang Li

    JCIM 2025

    Paper Code

    Deep Research Arena: The First Exam of LLMs' Research Abilities via Seminar-Grounded Tasks

    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

    AAAI 2026

    Paper Code

    Personal Info

    Academic Services (Reviewer)

    Acknowledgement
    This website was built with jekyll based on a template by Martin Saveski
    Jiaqing Xie
    godxie.steven [AT] gmail.com