Xinjian Zhao (赵鑫鉴)

I am a fourth-year PhD student in Computer Science at The Chinese University of Hong Kong, Shenzhen , and I am fortunate to be advised by Prof. Tianshu Yu. During my PhD, I also spent time as a visiting student at the Institute of Automation, Chinese Academy of Sciences , hosted by Prof. Shu Wu, and as a research intern at Shanghai Artificial Intelligence Laboratory . Before my PhD, I completed an M.S. in Data Science at City University of Hong Kong  under the supervision of Prof. Ruocheng Guo and a B.S. in Computer Science at Shandong University  under the supervision of Prof. Xuemeng Song.

My research explores the interplay between representation learning and generative modeling. I am interested in developing learning paradigms that connect representation with generation and reasoning, with applications in AI for Science and real-world problems.

I am seeking postdoctoral opportunities. Please feel free to reach out. xinjianzhao1@link.cuhk.edu.cn

Publications

denotes equal contribution.

01

Latent Chemical Reasoning

  • Latent Reasoning
  • JEPA
  • AI4Science

Latent JEPA: Abstract Future Prediction for Latent Reasoning in Chemistry

Xinjian Zhao, Yaoyao Xu, Xuemin Chen, Xiaozhuang Song, Tianshu Yu

Preprint, 2026

Make latent reasoning anticipate what comes next: predicting future thought and molecular representations improves chemical reasoning.

02

Molecular Embeddings

  • Molecular ML
  • MLLM
  • Embedding

MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models

Xinjian Zhao, Xiangru Jian, Yaoyao Xu, Xiaozhuang Song, Wei Pang, Lei Bai, Tianshu Yu

Working Paper · FM4LS@ICML 2026

Generative models can also be strong representation learners: we turn multimodal LLMs into context-aware molecular embeddings for prediction and retrieval.

03

Position

  • Survey
  • Vision
  • Graph ML

When Vision Meets Graphs: A Survey on Graph Reasoning and Learning

Xinjian Zhao, Wei Pang, Zhixuan Yu, Xiangru Jian, Xiaozhuang Song, Yaoyao Xu, Zhongkai Xue, Dingshuo Chen, Shu Wu, Philip Torr, Tianshu Yu

The 35th International Joint Conference on Artificial Intelligence (IJCAI), 2026

We argue that graph images should be first-class model inputs, opening a visual route to graph learning and reasoning.

04

Structure via Visual Intelligence

  • Vision Models
  • Structural Reasoning
  • NeurIPS

The Underappreciated Power of Vision Models for Graph Structural Understanding

Xinjian Zhao*, Wei Pang*, Zhongkai Xue*, Xiangru Jian*, Lei Zhang, Yaoyao Xu, Xiaozhuang Song, Shu Wu, Tianshu Yu

Conference on Neural Information Processing Systems (NeurIPS), 2025

Graph learning need not start with message passing: vision models can compete with GNNs simply by looking at rendered graphs.

05

Distributional Geometry

  • Graph Representation
  • Robustness
  • KDD

Graph Learning with Distributional Edge Layouts

Xinjian Zhao, Chaolong Ying, Yaoyao Xu, Tianshu Yu

ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD), 2025

Represent graphs through their responses to physical simulation, using layout distributions to distinguish challenging structures and strengthen graph learning.

06

Graph Contrastive Learning

  • Contrastive Learning
  • Robustness
  • Preprint

Adversarial Curriculum Graph Contrastive Learning with Pair-wise Augmentation

Xinjian Zhao, Liang Zhang, Yang Liu, Ruocheng Guo, Xiangyu Zhao

Preprint, 2024

Make graph contrastive learning progressively harder—and more effective—by jointly controlling augmentation and sample difficulty.

07

Representation in Recommendation

  • Representation Learning
  • Recommendation
  • Survey

Embedding in Recommender Systems: A Survey

Maolin Wang*, Xinjian Zhao*, Wanyu Wang*, Sheng Zhang, Jiansheng Li, Bowen Yu, Binhao Wang, Shucheng Zhou, Dawei Yin, Qing Li, Ruocheng Guo, Xiangyu Zhao

ACM Transactions on Information Systems (TOIS), 2026

We map the embedding design space behind recommender systems, connecting representation choices to the learning pipelines they support.

08

Graph Reasoning Diagnostics

  • LLM
  • Graph Reasoning
  • Benchmark

GraphOmni: A Comprehensive and Extensible Benchmark Framework for Large Language Models on Graph-theoretic Tasks

Hao Xu*, Xiangru Jian*, Xinjian Zhao*, Wei Pang*, Chao Zhang, Suyuchen Wang, Qixin Zhang, Zhengyuan Dong, Joao Monteiro, Bang Liu, Qiuzhuang Sun, Tianshu Yu

International Conference on Learning Representations (ICLR), 2026

Graph reasoning is not just about the model: GraphOmni exposes how input representations and prompting choices shape performance.

09

Spectral Views

  • Graph SSL
  • Spectral Methods
  • TMLR

Rethinking Spectral Augmentation for Contrast-based Graph Self-Supervised Learning

Xiangru Jian*, Xinjian Zhao*, Wei Pang*, Chaolong Ying, Yimu Wang, Yaoyao Xu, Tianshu Yu

Transactions on Machine Learning Research (TMLR), 2025

For shallow GNNs, how much you perturb a graph can matter more than which spectral components you change.

10

Protein Language Models

  • AI4Science
  • Protein LM
  • ECML-PKDD

Boosting Protein Language Models with Negative Sample Mining

Yaoyao Xu*, Xinjian Zhao*, Xiaozhuang Song, Benyou Wang, Tianshu Yu

European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Databases (ECML-PKDD), 2024

Teach protein language models what not to align: negative-pair mining suppresses misleading residue-level correlations and improves protein representations.

11

Manufacturing MLLMs

  • Manufacturing
  • MLLM
  • Benchmark

FORGE: Fine-grained Multimodal Evaluation for Manufacturing Scenarios

Xiangru Jian, Hao Xu, Wei Pang, Xinjian Zhao, Chengyu Tao, Qixin Zhang, Xikun Zhang, Chao Zhang, Guanzhi Deng, Alex Xue, Juan Du, Tianshu Yu, Garth Tarr, Linqi Song, Qiuzhuang Sun, Dacheng Tao

Findings of EMNLP 2026

General multimodal ability does not guarantee manufacturing expertise: FORGE exposes domain-knowledge gaps that limit industrial understanding.

12

Topological Priors

  • Topology
  • Graph Pooling
  • NeurIPS

Boosting Graph Pooling with Persistent Homology

Chaolong Ying, Xinjian Zhao, Tianshu Yu

Conference on Neural Information Processing Systems (NeurIPS), 2024

Graph pooling should preserve topology, not just shrink graphs; persistent homology guides what survives coarsening.

Other Works

Mentorship

Co-supervision with Prof. Tianshu Yu.

2 students mentored

Zhongkai Xue 2024.12-Present

B.S. in Financial Engineering, CUHK-Shenzhen

Achievement: NeurIPS 2025; Research Intern at ByteDance

Next Position: CS PhD student at UCAS

Zhixuan Yu 2025.11-Present

B.S. in Electronic and Computer Engineering, CUHK-Shenzhen

Achievement: First-author: WAIC Academic 2026; Co-author: IJCAI 2026

Contact

I welcome conversations about postdoctoral opportunities and research collaborations. Please contact me by email.

xinjianzhao1@link.cuhk.edu.cn