Duo Zhang

Peking University — China

Materials Science · Physical Sciences

15h-index1.2kcitations52works10.82yr avg
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Research Topics

Machine Learning in Materials Science(22), X-ray Diffraction in Crystallography(9), Microplastics and Plastic Pollution(5), Recycling and Waste Management Techniques(5), Topic Modeling(4)

Publications53 total

ChatCFD: A Large Language Model‐Driven Agent for End‐to‐End Computational Fluid Dynamics Automation with Structured Knowledge and Reasoning
Advanced Intelligent Discovery·2026Open Access
Integrating deep-learning-based magnetic model and non-collinear spin-constrained method: methodology, implementation and application
npj Computational Materials·2026Open Access
LAMBench: a benchmark for large atomistic models
npj Computational Materials·2026· 1 citedOpen Access
Lab-on-device construction of ultrathin porous NiO/C nanosheets array for enhanced comprehensive gas sensing applications
Chinese Chemical Letters·2025
Source analysis of nitrate pollution in a typical tributary of the upper Yellow River using a combined approach of stable isotopes and DOM fluorescence characteristics
River·2025Open Access
dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets
Journal of Chemical Information and Modeling·2025· 1 cited
Biodegradable and non-biodegradable microplastics affect greenhouse gas emissions through chemical diversity and microbial biodiversity
Journal of Hazardous Materials·2025
MIL Series in MOFs for the Removal of Emerging Contaminants: Application and Mechanisms
Inorganics·2025Open Access
A Graph Neural Network for the Era of Large Atomistic Models
2025· 11 citedOpen Access
Cu, N co-doped carbon quantum dots empowering waterborne epoxy coatings: synergistic anti-corrosion and self-healing performance
Surfaces and Interfaces·2025· 3 cited
Review on Molecular Dynamics Simulations for Understanding Mechanisms of Enhanced Heavy Oil Recovery: Recent Progress, Challenges, and Prospects
Energy & Fuels·2025· 3 cited
General reactive machine learning potentials for CHON elements
2025· 1 cited
Automatic Radiology Report Generation Based on State-Space Model
IEEE Journal of Biomedical and Health Informatics·2025· 1 cited
A Graph Neural Network for the Era of Large Atomistic Models
arXiv (Cornell University)·2025· 1 citedOpen Access
Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models
2025Open Access
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
Journal of Chemical Theory and Computation·2025· 46 citedOpen Access
In-situ grown ultrathin and porous NiO hierarchical nanosheets film for efficient detection of 2-CEES: mechanism analysis and simulation application
Applied Surface Science·2025· 2 cited
DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials
Journal of Chemical Information and Modeling·2025· 15 citedOpen Access
Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models
2025Open Access
Integrating Deep-Learning-Based Magnetic Model and Non-Collinear Spin-Constrained Method: Methodology, Implementation and Application
arXiv (Cornell University)·2025Open Access
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Frequent Co-authors

Linfeng Zhang(22), Jinzhe Zeng(14), Yuzhi Zhang(14), Handong Wang(14), Weile Jia(12), Yifan Li(11), Darrin M. York(11), Chengqian Zhang(11), Wanrun Jiang(11), Mohan Chen(11), Jiameng Huang(10), Junhan Chang(10), Chun Cai(10), E Weinan(10), Hangrui Bi(10), Xinzijian Liu(9), Jianchuan Liu(9), Yudi Yang(9), Fu‐Zhi Dai(9), Guolin Ke(8)