Jiaqing Xie

Contact: godxie.steven (at) gmail.com

jiaqing_head_shot 

I'm Jiaqing, a CS PhD candidate at Fudan University. My research focuses on AI for spectroscopy, molecular dynamics simulation, graph neural networks, and applications of agentic systems in scientific workflows.

I am interested in developing machine learning methods and systems that help AI interact more naturally with spectra, molecules, and research practice.

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Publications

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, and Yuqiang Li
CVPR 2026 Findings
dataset

R2Seg: 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, and Shangqi Gao
CVPR 2026
code

Benchmarking Positional Encodings for GNNs and Graph Transformers

Florian Grotschla‡, Jiaqing Xie‡, and Roger Wattenhofer
KDD 2026
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, and Dongzhan Zhou
AAAI 2026

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
dataset

DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning

Jiaqing Xie, Yuqiang Li, and Tianfan Fu
Bioinformatics 2025
code

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