Jiaqing Xie

MolSpectLLM: A Molecular Foundation Model Bridging Spectroscopy, Molecule Elucidation, and 3D Structure Generation

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

Under Review, Arxiv

A Comparative Analysis of Sparse Autoencoder and Activation Difference in Language Model Steering

Jiaqing Xie

Under Review, Arxiv

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

Under Review, Arxiv

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

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

Journal of Chemical Information and Modeling, 2025

Re-Evaluating Positional Encodings for GNNs

Florian Grotschla^‡, Jiaqing Xie^‡ and Roger Wattenhofer

Under Review, Arxiv

DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning

Jiaqing Xie, Yuqiang Li and Tianfan Fu

Bioinformatics btaf165, Oxford University Press, 2025