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.

Google Scholar | GitHub | X

Publications

Benchmarking Positional Encodings for GNNs and Graph Transformers

Florian Grotschla‡, Jiaqing Xie‡, and Roger Wattenhofer
KDD 2026
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
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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