All Papers

• Gauge-Invariant Learnable Spectral Positional Encodings for Directed Graphs via Hermitian Block Krylov Subspaces [arXiv]
  with Yuxin Wang.
  arXiv Manuscript, 2026.
• SkillsInjector: Dynamic Skill Context Construction for LLM Agents [arXiv]
  with Yanchao Li, Wanhao Liu, Ben Gao, Zhehong Ai, Na Zou, Yuqiang Li and Tianfan Fu.
  TBD.
• OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields [arXiv]
  with Wanhao Liu, Qian Tan, Weida Wang, Jue Wang, Ran Sun, Zhuo Yang, Wanli Ouyang, Lei Bai, Tianfan Fu, Lu Chen, Xin Chen and Yuqiang Li.
  TBD.
• PolyReal: A Benchmark for Real-World Polymer Science Workflows [arXiv]
  with Wanhao Liu, Weida Wang, 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.
• NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers [arXiv] [Code]
  with Liujia Yang, Zhuo Yang, Yubin Wang, Ben Gao, Tianfan Fu, Xingjian Wei, Jiaxing Sun, Jiang Wu, Conghui He, Yuqiang Li and Qinying Gu.
  KDD 2026.
• NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation [arXiv]
  with Zheng Fang, Chen Yang, Hai-tao Yu, Haoming Luo, Haitao He, Zhuo Yang, Yuqiang Li and Jun Xia.
  KDD 2026.
• MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization [arXiv] [Code]
  with Zhuo Yang, Yeyun Chen, Ben Gao, Shuaike Shen, Wanhao Liu, Liujia Yang, Beilun Wang, Tianfan Fu and Yuqiang Li.
  TBD.
• R²-Seg: Training-Free OOD Medical Tumor Segmentation via Anatomical Reasoning and Statistical Rejection [arXiv] [Code]
  with Shuaike Shen, Ke Liu, Shangde Gao, Chunhua Shen, Ge Liu, Mireia Crispin-Ortuzar and Shangqi Gao.
  CVPR 2026 Best Paper Candidate.
• A Comparative Analysis of Sparse Autoencoder and Activation Difference in Language Model Steering [arXiv]
  Jiaqing Xie.
  ETH Zurich Master Thesis.
• SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning [arXiv] [Code]
  with Shuaike Shen, Zhuo Yang, Antong Zhang, Shuzhou Sun, Ben Gao, Tianfan Fu, Biqing Qi and Yuqiang Li.
  JCIM Major Revision.
• DeepResearch Arena: The First Exam of LLMs' Research Abilities via Seminar-Grounded Tasks [AAAI] [arXiv]
  with Haiyuan Wan, Chen Yang, Junchi Yu, Meiqi Tu, Jiaxuan Lu, Di Yu, Jianbao Cao, Ben Gao, Aoran Wang, Wenlong Zhang, Philip Torr and Dongzhan Zhou.
  AAAI 2026.
• SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy [arXiv] [OpenReview]
  with Zhuo Yang, 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 and Yuqiang Li.
  KDD 2026.
• QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry [arXiv] [Dataset]
  with Weida Wang, Ben Gao, Zhuo Yang, Haiyuan Wan, Shufei Zhang, Tianfan Fu and Yuqiang Li.
  JCIM.
• Benchmarking Positional Encodings for GNNs and Graph Transformers [arXiv] [Code]
  with Florian Grotschla and Roger Wattenhofer.
  SIGKDD 2026.
• DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning [arXiv] [Journal] [Code]
  with Tianfan Fu.
  Bioinformatics.