👋 About Me
I am a fourth-year Ph.D. student in the ML program of Geogia Tech advised by Prof. Pan Li. Prior to that, I received my B.S. degree (Stat, Math and Computer Science) and my M.S. degree (Computer Science) both from Purdue University.
My research interests lie in trustworthy machine learning, with past work on domain adaptation and out-of-distribution generalization in graph and geometric learning. More recently, I have been exploring how structural information beyond text can be robustly integrated into LLMs.
Also, I am currently looking for summer 2026 internship, I’d greatly appreciate it if you reached out about any relevant opportunities!
🔥 News
- 2025.09: 🎉🎉 Our paper Roft-Mol and the Graph-KV lead by Haoyu gets accepted by NeurIPS’25, thanks to all my collaborators and congratulations to Haoyu and all co-authors! See you in San Diego:)
- 2025.05: 🎉🎉 Our paper LLM-BP gets accepted by ICML’25!
- 2024.09: 🎉🎉 Our paper GeSS gets accepted by NeurIPS’25 Dataset and Benchmark track!
- 2024.06: 🎉🎉 Our paper Pair-Align gets accepted by ICML’24 (spotlight)! See you in Vienna :)
- 2023.04: 🎉🎉 Our paper StruRW gets accepted by ICML’23!
📝 Publications
Struc-EMB: The Potential of Structure-Aware Encoding in Language Embeddings
Shikun Liu, Haoyu Wang, Mufei Li, Pan Li.
RoFt-Mol: Benchmarking Robust Fine-Tuning with Molecular Graph Foundation Models
Shikun Liu*, Deyu Zou*, Nima Shoghi, Victor Fung, Kai Liu, Pan Li. NeurIPS 2025 D&B (spotlight)
Graph-KV: Breaking Sequence via Injecting Structural Biases into Large Language Models
Haoyu Wang, Peihao Wang, Mufei Li, Shikun Liu, Siqi Miao, Zhangyang Wang, Pan Li. NeurIPS 2025
Structural Alignment Improves Graph Test-Time Adaptation
Hans Hao-Hsun Hsu*, Shikun Liu*, Han Zhao, Pan Li.
Model generalization on text attribute graphs: Principles with large language models
Haoyu Wang, Shikun Liu, Rongzhe Wei, Pan Li. ICML 2025
Pairwise Alignment Improves Graph Domain Adaptation
Shikun Liu, Deyu Zou, Han Zhao, Pan Li. ICML 2024 (spotlight)
GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts
Deyu Zou*, Shikun Liu*, Siqi Miao, Victor Fung, Shiyu Chang, Pan Li. NeurIPS 2024 Dataset and Benchmark
Structural Re-weighting Improves Graph Domain Adaptation
Shikun Liu, Tianchun Li, Yongbin Feng, Nhan Tran, Han Zhao, Qiu Qiang, Pan Li. ICML 2023
Semi-supervised graph neural networks for pileup noise removal
Tianchun Li*, Shikun Liu*, Yongbin Feng*, Garyfallia Paspalaki, Nhan V. Tran, Miaoyuan Liu, Pan Li The European Physical Journal C and NeurIPS 2021 AI4Science
