Hello! I am Guojiang Zhao (you can also call me Cody), currently working at DP Technology, where I am fortunate to be mentored by Zhifeng Gao and Guolin Ke. My research focuses on molecular design, large language models (LLMs) reasoning, and self-evolving agents. Broadly, my interests lie in AI for Science (AI4S), particularly in molecular and materials generation, virtual characterization, and property prediction. Building on these directions, I am now exploring LLM-driven reasoning frameworks and multi-agent systems to advance intelligent scientific discovery and molecular design.
I received my M.S. in Information Systems Management from Carnegie Mellon University in 2023, and my B.S. in Information and Computing Science (Mathematics track) from Xi’an University of Posts and Telecommunications (XUPT), where I ranked first in my major. In addition, I have had visiting research experiences at the National University of Singapore (NUS) and the Stan Z. Li Lab at Westlake University. Previously, I also gained industry research experience through internships at WeChat (Tencent), and Huawei.
If you are interested in AI4S, LLM reasoning, or intelligent agents, feel free to reach out — I am always happy to discuss and collaborate!
📧 Email: cody545487677@gmail.com (Preferred); guojianz@alumni.cmu.edu; zhaogj@dp.tech
News 🔥
- [2025.08] One paper is accepted by npj Computational Materials.
- [2025.08] Excited to release: MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs — a two-stage framework (Mol-SFT + Mol-RL) that shifts LLMs from memorization to interpretable molecular reasoning for chemistry. Enjoy the fun of MolReasoner!
- [2025.06] One paper is accepted by Journal of Chemical Information and Modeling.
- [2025.06] One paper is accepted at TRL@ACL 2025 (Oral).
- [2025.02] Two papers are accepted by ICLR 2025 (1 Spotlight).
- [2024.09] One paper is accepted by TNNLS.
- [2024.03] One paper is accepted by TKDE.
- [2022.08] One paper is accepted by TMLR.
- [2022.05] One paper is accepted by ACL.
- [2022.02] One paper is accepted by TNNLS.
📝 Selected Publications
MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
Guojiang Zhao*, Sihang Li*, Zixiang Lu, Zheng Cheng, Haitao Lin, Lirong Wu, Hanchen Xia, Hengxing Cai, Wentao Guo, Hongshuai Wang, Mingjun Xu, Siyu Zhu, Guolin Ke, Linfeng Zhang, Zhifeng Gao
arXiv preprint: 2508.02066, 2025
Guojiang Zhao*, Qi Ou*, Zifeng Zhao*, Shangqian Chen, Haitao Lin, Xiaohong Ji, Zhen Wang, Hongshuai Wang, Hengxing Cai, Lirong Wu, Shuqi Lu, FengTianCi Yang, Yaping Wen, Yingfeng Zhang, Haibo Ma, Zhifeng Gao, Zheng Cheng
npj Computational Materials, 2025 (SCI Q1, 5-year Journal Impact Factor: 13.0)
Data-Driven Parametrization of All-Atom Force Fields for Organic Semiconductors
Guojiang Zhao*, Taiping Hu, Hongshuai Wang, Lirong Wu, Shuqi Lu, FengTianCi Yang, Shangqian Chen, Zhifeng Gao, Xinyan Wang, Zheng Cheng
Journal of Chemical Information and Modeling (JCIM), 2025 (SCI Q1, 2-year Impact Factor 2024: 5.3)
[PDF]
FAST AND FLEXIBLE 3D MOLECULE DESIGN FRAMEWORK FOR NOVEL ORGANIC OPTOELECTRONIC MATERIALS
Guojiang Zhao*, Zheng Cheng*, Kele Xu, Tianjiao Wan, Ming Feng, Shuqi Lu, Hongshuai Wang, Zijian Gao, Qi Ou, Liang Hu, Dawei Feng, Zifeng Zhao, Zhifeng Gao
ChemRxiv, 2025
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
Haitao Lin*, Guojiang Zhao*, Odin Zhang, Yufei Huang, Lirong Wu, Zicheng Liu, Siyuan Li, Cheng Tan, Zhifeng Gao, Stan Z. Li
ICLR, 2025 (Spotlight)
A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer
Lirong Wu, Yunfan Liu, Haitao Lin, Yufei Huang, Guojiang Zhao, Zhifeng Gao, et al.
ICLR, 2025
Closed-Loop AI Enables Organic Continuous-Wave Laser
Yun-Tao Ding*, Guojiang Zhao*, Meng-Han Feng, Pei-Wei Si, Jin-Lin Qing, Hui-Qin Zhou, Yan-Ting Zhang, Xiao Chen, Wenjie Zhang, Zhangyue Yin, Wen-Jing Sun, Xue Jia, Ya-Ting Wang, Bing Sun, Yong Huo, Yamin Zhang, Guolin Ke, Linfeng Zhang, Chun-Lin Sun, Bowen Liu, Qi Ou, Zhifeng Gao, Zhigang Shuai, Hao-Li Zhang
preprint, 2025
R3: "This is My SQL, Are You With Me?" A Consensus-Based Multi-Agent System for Text-to-SQL Tasks
Hanchen Xia, Feng Jiang, Naihao Deng, Cunxiang Wang, Guojiang Zhao, Rada Mihalcea, Yue Zhang
TRL@ACL, 2025 (Oral)
[PDF]
Learning to Model Graph Structural Information on MLPs via Graph Structure Self-Contrasting
Lirong Wu, Haitao Lin, Guojiang Zhao, Cheng Tan, Stan Z. Li
TNNLS, 2024 (SCI Q1, Impact Factor: 8.9, CCF-B)
A Teacher-Free Graph Knowledge Distillation Framework with Dual Self-Distillation
Lirong Wu, Haitao Lin, Zhangyang Gao, Guojiang Zhao, Stan Z. Li
TKDE, 2024 (SCI Q1, Impact Factor: 10.4, CCF-A)
Uni-QSAR: An Auto-ML Tool for Molecular Property Prediction
Zhifeng Gao, Xiaohong Ji, Guojiang Zhao, Hongshuai Wang, Hang Zheng, Guolin Ke, Linfeng Zhang
arXiv preprint: 2304.12239, 2023
[PDF]
Deep Clustering and Visualization for End-to-End High-Dimensional Data Analysis
Lirong Wu, Lifan Yuan, Guojiang Zhao, Haitao Lin, Stan Z. Li
TNNLS, 2022 (SCI Q1, Impact Factor: 8.9, CCF-B)
Exploring Generative Neural Temporal Point Process
Haitao Lin, Lirong Wu, Guojiang Zhao, Pai Liu, Stan Z. Li
TMLR, 2022
Using Context-to-Vector with Graph Retrofitting to Improve Word Embeddings
Jiangbin Zheng, Yile Wang, Ge Wang, Jun Xia, Yufei Huang, Guojiang Zhao, Yue Zhang, Stan Z. Li
ACL, 2022 (CCF-A)
[PDF]
🔗 For the full list of publications, please visit my Google Scholar .
🤝 Academic Services
- Program Committee Member | Reviewer — AAAI Conference on Artificial Intelligence (AAAI)
📑 Standards
- General Technical Specification for Health and Wellness Robots (康养机器人通用技术规范)
First author — T/YGAZXH 4—2025, released on 2025.01.25
🔖 Patents
🤖 Robotics-related patents
- A health monitoring intelligent robot management system and method (一种应用于健康监测的智能化机器人管理系统及方法)
China Patent: ZL202410898780.X, authorized 2025.01.10 - A health management system and method based on multi-source data acquisition and analysis (基于多源数据采集分析的健康管理系统及方法)
China & Japan Patent: ZL202411580423.5, authorized 2025.01.07 - A multimodal human-machine collaboration interaction system and method (多模态下人机协同交互系统及方法)
China & U.S. Patent: ZL202411348336.7 / 12322393, authorized 2024.12.13 - Unmanned sightseeing interactive robot (无人驾驶观光交互机器人)
China Patent: ZL202110339122.3, authorized 2023.04.07 - Preschool education robot (幼教机器人)
China Patent: ZL202120388786.9, authorized 2023.05.23 - Unmanned sightseeing interactive robot (design patent) (无人驾驶观光交互机器人)
China Patent: ZL202130732575.3, authorized 2022.08.05 - Smart robot control GUI for display screen panels (显示屏幕面板的智能机器人控制交互图形用户界面)
China Patent: 2021301914491, authorized 2021.11.05 - A robotic arm motion control device (一种机器人手臂动作控制装置)
China Patent: ZL202020755905.0, authorized 2021.01.01 - Robot (JZR360260)
China Patent: ZL202030213430.8, authorized 2020.11.06
🔬 AI4S-related patents
- A method and device for processing charge carrier mobility prediction models (一种电荷载流子迁移率预测模型的处理方法和装置)
China Patent: ZL202411310786.7, filed 2024 - A system for molecular generation tasks based on autoregressive models (一种基于自回归模型处理分子生成任务的系统)
China Patent: ZL202411319712.X, filed 2024 - A molecular conformation generator with conditional constraints (一种带有条件约束的分子构象生成器的处理方法和装置)
China Patent: ZL202411310784.8, filed 2024 - A method and device for generating multi-ring conjugated system molecules (一种多环共轭体系分子生成模型的处理方法和装置)
China Patent: ZL202411345540.3, filed 2024 - Stacked ensemble model for molecular property prediction (用于分子属性预测的堆叠式集成模型的处理方法和装置)
PCT Patent: PCT/CN2023/130061
🏆 Awards
- European Good Design Award – Bronze Award, 2022
- National Scholarship (国家奖学金), 2019.10