About

Welcome to my homepage! I am a first-year Ph.D. student in the Department of Chemistry, The Chinese University of Hong Kong, working under the supervision of Prof. Xinglong Zhang. Our group develops computational chemistry tools and machine-learning potentials to automate workflows and accelerate chemical discovery.

Before joining CUHK in Aug 2026, I obtained my Bachelor of Science in Chemistry at Zhejiang University.

Research Interests

DFT-based mechanistic study of organic/organometallic catalysis, development of MLIPs for complex chemical systems, and automated high-throughput quantum-chemistry workflows integrated with machine learning.

Originally from the Chinese mainland, I am now based in Hong Kong. Outside of research, I enjoy scientific illustration, teaching, and volunteering. Thanks for stopping by!

Publications

Liu, Yingchun; Liu, Ting-Ting; Zhang, Yinan; Lu, Xinkai; Wang, Qi; Long, Yun.

A WebApp for Digitalized Exploration of Binary Vapor–Liquid Equilibria and Distillation.

Journal of Chemical Education, 2026 (Accepted April 2026).

DOI: 10.1021/acs.jchemed.5c01256

Xu, Li-Cheng; Zhu, De-Xin; Tang, Miao-Jiong; Liu, Ting-Ting; Liu, Yi-Ze; Ma, Chun-Hui; Li, Zhe-Xu; Zhang, Shuo-Qing; Hong, Xin.

Transforming Molecular Synthesis With Large Language Models.

Chemistry – A European Journal, 2026, e71074.

DOI: 10.1002/chem.71074

Experience & Awards

08/2026 – Present

Ph.D. in Chemistry

The Chinese University of Hong Kong · Supervisor: Prof. Xinglong Zhang

Doctoral research on computational chemistry, MLIPs, and automated quantum-chemistry workflows.

2026

Outstanding Graduate of Zhejiang University (University-level)

2024 – 2025

Academic Excellence Pacemaker · Zhejiang University Scholarship · Stuttgart Scholarship · Liyue Venture Capital Scholarship

06/2025 – 08/2025

LIFS Summer Research Program

HKUST · Supervisor: Prof. Tuan Anh Nguyen

Molecular dynamics study on DICER–RNA interaction mechanism using GROMACS, PYMOL, VMD, and AlphaFold.

11/2025

Gold Medal & Grand Prize (TOP 1), the 4th SynBio Challenges

08/2025

Silver Medal, International Genetically Engineered Machine Competition (iGEM)

01/2025 – 11/2025

Dry-lab Member, 2025 ZJU-China iGEM Team

Zhejiang University · Supervisor: Prof. Ming Chen

Designed scientific schematics and illustrations for synthetic biology workflows using Figma, Illustrator, and BioRender.

04/2024 – 01/2025

Research on Molecular Dynamics & Cheminformatics

Zhejiang University · Supervisors: Prof. Yingchun Liu & Prof. Ruikang Tang

GROMACS MD/SMD/umbrella sampling of SARS-CoV-2/ACE2 binding; RDKit/PubChemPy/PySCF-based cheminformatics; viral plaque assays.

12/2024

First Prize (TOP 6%), National Undergraduate Chemistry Experiment Innovation Design Competition

07/2024 – 12/2024

Captain, National Chemistry Experiment Innovation Design Competition

Zhejiang University · Supervisors: Prof. Yingchun Liu & Prof. Qi Wang

Built an interactive React.js + d3.js web app for vapor–liquid equilibria and distillation (First Prize, TOP 6%).

2023 – 2024

Academic Excellence Pacemaker

04/2024 – 11/2024

Project Leader, Student Research Training Program (SRTP)

Zhejiang University · Supervisor: Prof. Haiming Zhu

Large-area 2D single-crystal synthesis of anthracene derivatives for optoelectronic applications.

2022 – 2023

Academic Excellence Pacemaker · Zhejiang University Scholarship

A full HTML version of my résumé is available here.

A PDF version will be uploaded soon. For any inquiries, please contact me via email: youziduyue@126.com.

About

Research Interests

Publications

Experience & Awards

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