Dr. Ye Wei

Assistant Professor

Department of Data Science/ Materials Science, City University of Hong Kong

Dr. Ye Wei's research centers on designing data-driven methodologies to derive optimal solutions from limited datasets. His work addresses high-dimensional, nonlinear challenges in complex real-world systems using optimization techniques and generative models, with applications in materials discovery, quantum computing, and protein design.

Research Interests: Data-driven Optimization, Large Language Models, Materials Discovery, Quantum Computing, Protein Design

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Research Contact
Dr. Ye Wei

We Are Working On:

Finding Optimal Solutions Using Minimal Data

Data-driven Optimization

Under complex constraints and multi-modality

Large Language Models

Retrieval Augment Generation and Fine-Tune techniques

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Optical Systems
Optical Systems
Sustainable Materials
Sustainable Materials
Battery Materials
Battery Materials
Data-driven LLM
Biomolecule
Biomolecule
Data-driven LLM
Quantum Computing
Quantum Computing
Data-driven LLM
Human-Machine Interaction
Human-Machine Interaction

Research Examples

Data-Driven Optimization

Data-Driven Optimization

Developing advanced optimization methodologies to derive optimal solutions from limited datasets, addressing high-dimensional and nonlinear challenges in complex real-world systems.

DANTE
DANTE
1/1
Learning of Complex Systems

Learning of Complex Systems

Machine learning approaches for complex systems including quantum computing, quantum error correction, and learning & optimization of highly constrained complex systems.

DAS-AI
DAS-AI
DOESS
DOESS
1/2

Selected Publications

Deep active optimization for complex systems

Nature Computational Science, August 2025

From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph‐Based Deep Learning

Advanced Science, August 2024

Machine learning-enabled constrained multi-objective design of architected materials

Nature Communications, October 2023

Machine learning-enabled high-entropy alloy discovery

Science, Vol. 378, October 2022

Machine-learning-enhanced time-of-flight mass spectrometry analysis

Patterns, February 2021

Research Group

Dr. Ye Wei

Dr. Ye Wei

Principal Investigator

Data-driven Optimization, Materials Discovery, Protein Design, Quantum Computing

Liuliu Han

Dr. Liuliu Han

Collaborator

Physical metallurgy, Multi-functional materials design, high entropy materials

Max Planck Institute for Sustainable Materials

Chao Yang

Professor Chao Yang

Collaborator

Sustainable materials design, Intelligent manufacturing

Shanghai Jiao Tong University

Yang Wang

Dr. Yang Wang

Collaborator

Solid-state spin defects, quantum information

University of Stuttgart

Po-yen Tung

Dr. Po-yen Tung

Collaborator

Generative AI for materials, Machine learning interatomic potentials, Transmission electron microscopy

MatNex, London

Rama Srinivas Varanasi

Dr. Rama Srinivas Varanasi

Collaborator

Atom probe tomography, steels, Hydrogen Embrittlement

Tohoku University

Stefan Bauer

Professor Stefan Bauer

Collaborator

Causal inference, representation learning, healthcare

Technical University of Munich

Jixing Zhang

Dr. Jixing Zhang

Collaborator

Quantum sensing

University of Stuttgart

Ruoming Peng

Dr. Ruoming Peng

Collaborator

Quantum sensing

University of Stuttgart

Ciyuan Chen

Ciyuan Chen

Postdoctoral Researcher

LLM-empowered Unmanned Systems, Intelligent IoT

City University of Hong Kong

Bo Peng

Bo Peng

Visiting Scholar

Data-driven optimization, materials discovery

Tsinghua University

2025-

Zhe Zhao

Zhe Zhao

Visiting Scholar

Large language model, molecular science

USTC

2025-

J.M. Chen

J.M. Chen

Visiting Scholar

Data-driven optimization, Spacetime crystals, Tensor network

Nanjing University

2025-

Yiqun Kou

Yiqun Kou

Visiting Scholar

Large language model, human machine interaction

HUST

2025-

Maolin Wang

Maolin Wang

Visiting Scholar

Large language model, human machine interaction

CityUHK

2025-

Fei Zhang

Fei Zhang

Intern

Large language model, small molecule, antibody design

CityUHK

2025-

H.L. Pang

H.L. Pang

Intern

Data-driven optimization, materials discovery, quantum computing

Tsinghua University

2025-

Tianyu Gao

Tianyu Gao

Intern

Data-driven optimization, Physics-Informed Domain Transfer

Sichuan University

2025-

Liu Yang

Liu Yang

PhD Student

Large language model, quantum computing

Columbia University

2025-

Wenjun Gao

Wenjun Gao

PhD Student

Data-driven optimization, mathematics, antibody design, small molecule

UCL

2025-

Tianyi Xu

Tianyi Xu

PhD Student

Large language model, quantum computing, human machine interaction

Nankai University

2025-

Qinglong Liu

Qinglong Liu

PhD Student

AI4science, Reasoning for large language model

Harbin Institute of Technology

2026-

Hao Wang

Hao Wang

PhD Student

AI4science, Reasoning for large language model

HKUST (Guangzhou)

2026-

Junyu Ou

Junyu Ou

PhD Student

Data-driven optimization

Tsinghua University

2026-

Haibin Wen

Haibin Wen

Research Assistant

Large language model, Molecular science

2025-

Rui Zou

Rui Zou

Research Assistant

LLM for Education, Data-driven optimization

2025-

Guanhua Sun

Guanhua Sun

Alumni

Master Graduate

Now at Tencent

2024-2025

Education & Experience

2025 - Present

Assistant Professor

Department of Data Science/Materials Science, City University of Hong Kong

Director, Applied Computational intelligencE Laboratory

2023 - 2024

Postdoctoral Researcher

School of Bioengineering, EPFL (École Polytechnique Fédérale de Lausanne)

Focus: Developing data-driven tools for biological applications

2021 - 2023

Postdoctoral Scholar

Institute of Interdisciplinary Information Science, Tsinghua University

Research in machine learning and computational methods

2018 - 2021

Ph.D. in Materials Science

Max Planck Institute for Sustainable Materials and Intelligent Systems, Germany

Thesis: Machine learning for materials discovery and optimization

Before 2018

Bachelor's Degree

University of Twente, Netherlands

Foundation in Physics and computational sciences

Contact Information

Office

Department of Data Science/ Materials Science
City University of Hong Kong
Hong Kong SAR

Email

ye.wei@cityu.edu.hk

Phone

Null

Office Hours

Tuesdays & Thursdays
2:00 PM - 4:00 PM

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