Wen Tao

I am currently a PhD student at Nanyang Technological University, advised by Prof. Alvin Chan. I received my master's degree in Computer Science and Technology from Hunan University, where I worked with Prof. Xiangxiang Zeng and Prof. Yuansheng Liu. Previously, I completed my bachelor's degree in Computer Science and Technology at China University of Mining and Technology.

Research: My current research interests focus on making large language models more trustworthy and creative for drug discovery.

Email  /  Github  /  Google Scholar

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Education

  • August 2026 – Present
    PhD in Computer Science,   Nanyang Technological University (NTU)
    Supervisor: Prof. Alvin Chan

  • September 2021 – June 2024,   GPA: 3.86/4.00,   Rank: 1/32
    Master of Engineering in Computer Science and Technology,   Hunan University (HNU)
    Supervisors: Prof. Xiangxiang Zeng and Prof. Yuansheng Liu

  • September 2017 – June 2021,   GPA: 88.18/100
    Bachelor of Engineering in Computer Science and Technology,   China University of Mining and Technology (CUMT)

Publications   (Full publications: here)
Towards Understanding Modality Interaction in Multimodal Language Models via Partial Information Decomposition
Wanlong Fang, Tianle Zhang, Wen Tao, Alvin Chan
ICML 2026, 2026   [ Paper ]
How to Make Large Language Models Generate 100% Valid Molecules?
Wen Tao, Jing Tang, Alvin Chan, Bryan Hooi, Baolong Bi, Nanyun Peng, Yuansheng Liu, Yiwei Wang
EMNLP 2025 Main, 2025   [ Paper | Code ]
Towards Synergistic Path-based Explanations for Knowledge Graph Completion: Exploration and Evaluation
Tengfei Ma, Xiang Song, Wen Tao, Mufei Li, Jiani Zhang, Xiaoqin Pan, Yijun Wang, Bosheng Song, Xiangxiang Zeng
ICLR 2025, 2025   [ Paper | Code ]
Bridging chemical structure and conceptual knowledge enables accurate prediction of compound-protein interaction
Wen Tao, Xuan Lin, Yuansheng Liu, Li Zeng, Tengfei Ma, Ning Cheng, Jing Jiang, Xiangxiang Zeng, Sisi Yuan
BMC Biology, 2024   [ Paper | Code ]
Learning to Denoise Biomedical Knowledge Graph for Robust Molecular Interaction Prediction
Tengfei Ma, Yujie Chen, Wen Tao, Dashun Zheng, Xuan Lin, Patrick Cheong-Iao Pang, Yiping Liu, Yijun Wang, Longyue Wang, Bosheng Song, Xiangxiang Zeng, Philip S. Yu
IEEE Transactions on Knowledge and Data Engineering, 2024   [ Paper | Code ]
Prediction of multi-relational drug-gene interaction via Dynamic hyperGraph Contrastive Learning
Wen Tao, Yuansheng Liu, Xuan Lin, Bosheng Song, Xiangxiang Zeng
Briefings in Bioinformatics, 2023   [ Paper | Code ]
Preprints
How Creative Are Large Language Models in Generating Molecules?
Wen Tao, Yiwei Wang, Peng Zhou, Bryan Hooi, Wanlong Fang, Tianle Zhang, Xiao Luo, Yuansheng Liu, Alvin Chan
arXiv, 2026   [ Paper ]
Awards

  • 2026, Gold Reviewer Award (Top 25%), ICML 2026

  • 2025, Outstanding Master’s Thesis Award (Sole recipient among master’s students at Hunan University), Hunan Association for Artificial Intelligence

  • 2024, Outstanding Master’s Thesis (Top 3%), Hunan University

  • 2024, Provincial-Level Outstanding Graduate (Top 1%), Hunan Provincial Department of Education

  • 2024, University-Level Outstanding Graduate, Hunan University

  • 2023, National Scholarship (Top 1%), Ministry of Education of the People’s Republic of China

  • 2023, Hugo Shong Scholarship (Sole recipient among all departmental graduate students), Hunan University

  • 2023, Excellent Graduate Student, Hunan University

  • 2021–2023, First-Class Academic Scholarship, Hunan University

  • 2021, Excellent Graduation Thesis (Top 2%), China University of Mining and Technology

  • 2018–2020, College-Level Excellent Student, China University of Mining and Technology

  • 2018, Second Prize, China College Students’ “Internet+” Innovation and Entrepreneurship Competition, China University of Mining and Technology

  • 2018, Learning Star for Integrated English (Course Grade Ranking: 5/5348), China University of Mining and Technology

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