CV

I am a Ph.D. student jointly trained by Zhejiang University and Shanghai Innovation Institute, working on AI for Science, large language models, and graph neural networks.

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Education

• Zhejiang University & Shanghai Innovation Institute — Ph.D. in Artificial Intelligence, 2024.09-2028.03. Advisors: Prof. Haishuai Wang and Associate Prof. Yu Kang.
• China Agricultural University — M.Sc. in Computer Science and Technology, 2021.09-2024.06. National Scholarship recipient twice (top 0.2%).
• China Agricultural University — B.Sc. in Computer Science and Technology, 2017.08-2021.05. Team leader of the university’s first MCM/ICM Finalist team.

Research interests

• AI for Science, LLM agents, scientific idea generation, molecular optimization, virtual screening, molecular and structure prediction, and protein-protein interaction prediction.
• Graph neural networks, graph learning, retrieval-augmented generation, and large-scale data engineering.

Work experience

• Ant Group / Alipay, Algorithm Intern, 2024.08-2024.12
• CUHK-Shenzhen / Shenzhen Institute of Big Data, Research Intern, 2023.06-2023.12
• Kuaishou Technology, Algorithm Intern, 2021.03-2021.09

Honors and awards

• CAST Young Science and Technology Talent Development Program, Ph.D. Track (2025)
• Bronze Award, Stanford RNA 3D Folding Competition (2025; 89/1,489)
• National Scholarship (2022, 2023)
• MCM/ICM Finalist (2020); Minsheng Cup Mathematical Modeling Competition First Prize (2019)

Publications

* and + denote co-first author and corresponding author, respectively.

Representative First-Author Work

1. Jiajun Yu, Zhihao Wu, Yizhen Zheng, Shirui Pan, Jiajun Bu, Haishuai Wang+ . Is Sequence Generation Optimal for Molecular Editing? A Graph-based MoE Alternative. KDD 2026 (Oral, CORE A*).

2. Jiajun Yu, Linghan Zheng, Hui Liu+, Xiaojun Lin, Jiayuan Dong, Yue Sheng, Gang Shi, Zhiwei Liu, Hongwei Chen, Haishuai Wang+ . Code-Based English Models Surprising Performance on Chinese QA Pair Extraction Task. SIGIR 2026 (CORE A*).

3. Jiajun Yu, Weifan Mao, Kaipeng Zeng, Kejia Bian, Zhuo Wang, Kun Li, Haishuai Wang . PRISM: Entropy-Guided Multi-View Exploration for Scientific Idea Generation. EMNLP 2026 (Main Conference, CORE A*).

4. Jiajun Yu, Kun Li, Zhihao Wu, Weifan Mao, Yizhen Zheng, Haishuai Wang . SkillMol: Skill-Conditioned Action Editing for Molecular Optimization. EMNLP 2026 (Findings, CORE A*).

5. Jiajun Yu, Zhihao Wu, Jielong Lu, Tianyue Wang, Haishuai Wang+ . A Centrality-based Graph Learning Framework. IJCAI 2025 (CORE A*).

6. Jiajun Yu, Zhihao Wu, Jinyu Cai, Adele Lu Jia+, Jicong Fan+ . Kernel Readout for Graph Neural Networks. IJCAI 2024 (CORE A*).

Other First-Author Work

1. Jiajun Yu, Yizhen Zheng, Huan Yee Koh*, Shirui Pan, Haishuai Wang+ . Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization. arXiv preprint (2025).

2. Jiajun Yu, Adele Lu Jia+ . AGCL: Adaptive Graph Contrastive Learning for Graph Representation Learning. Neurocomputing (Q1, 2024).

3. Jiajun Yu, Adele Lu Jia+ . MLGAL: Multi-level Label Graph Adaptive Learning for Node Clustering in the Attributed Graph. Knowledge-Based Systems (Q1, 2023).

4. Jiajun Yu, Adele Lu Jia+ . User Donations in Online Social Game Streaming: The Case of Paid Subscription in Twitch.tv. The Web Conference (CORE A*, 2022).

5. Jiajun Yu, Adele Lu Jia+ . Relation-aware Multiplex Heterogeneous Graph Neural Network. Knowledge-Based Systems (Q1, 2025).

6. Jiajun Yu, Zhihao Wu, Jielong Lu, Qianqian Shen, Lele Fu, Haishuai Wang+ . Retrieval-Augmented Graph Neural Networks for Hard Graph Classification. Under review (2026).

Collaborative Publications

1. Tianyun Zhang, Jiajun Yu, Shang Lou*, et al. . Systematic Discovery of Single-Cell Protein Networks in Cancer with Shusi. Under review (2025).

2. Muyang Cao, Jiajun Yu, Xin Du, Gang Pan, Wei Wang . MetricEmbedding: Accelerate Metric Nearness by Tropical Inner Product. ICML 2025 (CORE A*).

3. Zhihao Wu, Jielong Lu, Jiajun Yu, et al. . Divide and Conquer: Coordinating Multiplex Mixture of Graph Learners to Handle Multi-Omics Analysis. IJCAI 2025 (CORE A*).

4. Jielong Lu, Zhihao Wu, Jiajun Yu, et al. . Where Views Meet Curves: Virtual Anchors for Hyperbolic Multi-View Graph Diffusion. ACM MM 2025 (CORE A*).

5. Jielong Lu, Zhihao Wu, Jiajun Yu, et al. . Multi-Omics Analysis for Cancer Subtype Inference via Unrolling Graph Smoothness Priors. IJCAI 2025 (CORE A*).

6. Yaozhen Liang, Xiao Liu, Jiajun Yu, et al. . EXPLAIN: Enhancing Retrieval-Augmented Generation with Entity Summary. ACL 2025 (CORE A*).

7. Yunhao Zhang, Jiajun Yu, et al. . Navigating Brain Language Representations: A Comparative Analysis of Neural Language Models and Psychologically Plausible Models. CogSci (2024).

8. Yunhao Zhang, Jiajun Yu, et al. . Multi-task Support Vector Machine with Pinball Loss. Engineering Applications of Artificial Intelligence (Q1, 2021).

Academic service

Reviewer for KDD, WWW, AAAI, ICML, IJCAI, ICLR, NeurIPS, ACM MM, Pattern Recognition, Neural Networks, Knowledge-Based Systems, and Neurocomputing.