杜文杰，男，1996年生，博士，中国科学技术大学优博，中国科学院优博，中科院院长奖学金获得者。现任中国科学技术大学苏州高等研究院特任副研究员。2018年于东北大学获得学士学位，2024年于中国科学技术大学软件学院获得博士学位。主要从事AI4Science、LLM与AI+化学等方面的研究。

电子邮箱：duwenjie@mail.ustc.edu.cn；duwenjie@ustc.edu.cn

个人主页：https://invokerqwer.github.io/duwenjie.github.io/

基金项目:  国家自然科学基金青年项目（C类）

主要研究方向：AI4Science、LLM；图神经网络；药物推荐系统；光谱解析；自动流程实验室等，

学术论文：

[1] Wen-Jie Du, Jia-Yuan Lu, Yi-Rong Hu, Juanxiu Xiao, Cheng Yang, Jie Wu, Baocheng Huang, Shuo Cui, Yang Wang, and Wen-Wei Li. "Spatiotemporal Pattern of Greenhouse Gas Emissions in China’s Wastewater Sector and Pathways Towards Carbon Neutrality." Nature Water 1, no. 2 (2023): 166-75.

[2] Wenjie Du, Fenfen Ma, Baicheng Zhang, Jiahui Zhang, Di Wu, Edward Sharman, Jun Jiang, and Yang Wang. "Spectroscopy-Guided Deep Learning Predicts Solid–Liquid Surface Adsorbate Properties in Unseen Solvents." Journal of the American Chemical Society 146, no. 1 (2024): 811-823.

[3] Zhang, Baicheng^#, Xiaolong Zhang^#, Wenjie Du^#, Zhaokun Song, Guozhen Zhang, Guoqing Zhang, Yang Wang, Xin Chen, Jun Jiang, and Yi Luo. "Chemistry-Informed Molecular Graph as Reaction Descriptor for Machine-Learned Retrosynthesis Planning." Proceedings of the National Academy of Sciences 119, no. 41 (2022/10/11 2022): e2212711119.

[4] Wenjie Du, Xiaoting Yang, Di Wu, FenFen Ma, Baicheng Zhang, Chaochao Bao, Yaoyuan Huo, Jun Jiang, Xin Chen, and Yang Wang. "Fusing 2D and 3D Molecular Graphs as Unambiguous Molecular Descriptors for Conformational and Chiral Stereoisomers." Briefings in bioinformatics 24, no. 1 (2023): bbac560.

[5] Wenjie Du, Zhang Shuai, Cai Zhaohui, Li Xuqiang, Liu Zhiyuan, Fang Junfeng, Wang Jianmin, Wang Xiang, Wang Yang. Molecular merged hypergraph neural network for explainable solvation gibbs free energy prediction. Research (2025) 8, 0740. 

[6] Wenjie Du, Shuai Zhang, Di Wu, Jun Xia, Ziyuan Zhao, Junfeng Fang, and Yang Wang, "Mmgnn: A Molecular Merged Graph Neural Network for Explainable Solvation Free Energy Prediction." IJCAI 2024, Jeju, Korea, . (CCF-A)

[7] Wenjie Du, Xuqiang Li, Jinke Feng, Shuai Zhang, Wen Zhang, Yang Wang. Integrating Drug Substructures and Longitudinal Electronic Health Records for Personalized Drug Recommendation. NeurIPS 2025, San Diego. (CCF-A)

[8] Zhang, Shuai, Junfeng Fang, Xuqiang Li, Alan Xia, Ye Wei, Wenjie Du*, and Yang Wang*. Iterative Substructure Extraction for Molecular Relational Learning with Interactive Graph Information Bottleneck. ICLR 2025. Singapore, 2025, 1-24. (CAAI-A) 

[9] Fang, Junfeng, Shuai Zhang, Chang Wu, Zhengyi Yang, Zhiyuan Liu, Sihang Li, Kun Wang, Wenjie Du*, and Xiang Wang*, "Moltc: Towards Molecular Relational Modeling in Language Models." Findings of the Association for Computational Linguistics: ACL 2024, Bangkok, Thailand, 2024,1-9. (CCF-A)

[10] Sihan Wang, Qing Zhu, Wenjie Du*, Yang Wang*. Bridging the Gap Between Cross-Domain Theory and Practical Application: A Case Study on Molecular Dissolution. NeurIPS 2025, San Diego. (CCF-A) 

[11] Jiahui Zhang, Zhengyang Zhou, Wenjie Du*, Yang Wang. Enhancing the Maximum Effective Window for Long-Term Time Series Forecasting. NeurIPS 2025, San Diego. (CCF-A)

[12] Jiahui Zhang, Wenjie Du*, Yang Wang. Dynamic and Chemical Constraints to Enhance the Molecular Masked Graph Autoencoders. NeurIPS 2025, San Diego. (CCF-A) 

[13] Zhuo Chen, YIZHEN ZHENG, Huan Yee Koh, hongxin xiang, Linjiang Chen, Wenjie Du*, Yang Wang. ModuLM: Enabling Modular and Multimodal Molecular Relational Learning with Large Language Models. NeurIPS 2025,, San Diego. (CCF-A) 

[14] Xuqiang Li, Wenjie Du*, Jun Xia, Jianmin Wang, Xiaoqi Wang, Yang Yang, Yang Wang. MTGIB-UNet: A Multi-Task Graph Information Bottleneck and Uncertainty Weighted Network for ADMET Prediction. IJCAI 2025, Guangzhou. (CCF-A) 

[15] Zhuo Chen, Jiahui Zhang, Sihan Wang, Hongxin Xiang, Jianmin Wang, Wenjie Du*, and Yang Wang. DO-CoLM: Dynamic 3D Conformation Relationships Capture with Self-Adaptive Ordering Molecular Relational Modeling in Language Models. IJCAI 2025, Guangzhou. (CCF-A)