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RESEARCH PAPER · Chemical Reviews · 2026

Artificial Intelligence for Materials Science: Transforming Research Paradigms

Yue Li, Shurui Wang, Jianping Wang, Liu Q, Jin Zhang

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Artificial Intelligence for Materials Science: Transforming Research ParadigmsOriginalDeep Learning Potential-Based Molecular Dynamics Simulation of Polyethylene Pyrolysis2Machine learning-guided electrolyte–interface co-design for Li-based anode-free batteries: Toward a predictive framework for stable metal deposition3From prediction to realization: large language models and AI agents for inorganic materials discovery1Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery0Bioinspired Intelligent Nanocomposite Liquid Crystal Materials: From Soft Actuators and Adaptive Camouflage to Transformative Optics0Machine learning and autonomous discovery of twisted van der Waals quantum materials: From moiré engineering to self-driving platforms0

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  1. Deep Learning Potential-Based Molecular Dynamics Simulation of Polyethylene Pyrolysis

    Energy & Fuels · 2026-06-19

    Y LI, Bowen Sha, Kexin Wu, Hongxia Guo

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  2. Machine learning-guided electrolyte–interface co-design for Li-based anode-free batteries: Toward a predictive framework for stable metal deposition

    Journal of Power Sources · 2026-06-27

    Hamidreza Namazi, Ashwini Kumar Pradhan, Robert Frischer, Ladislav Socha

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  3. From prediction to realization: large language models and AI agents for inorganic materials discovery

    Chemical Synthesis · 2026-08-13

    Lionel Sebastian Veiga, Di Zhang, Tingyu Lu, Yiming Lu, Hao Li

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  4. Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

    Advanced Functional Materials · 2026-09-03

    Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li

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  5. Bioinspired Intelligent Nanocomposite Liquid Crystal Materials: From Soft Actuators and Adaptive Camouflage to Transformative Optics

    Advanced Materials · 2026-09-24

    Ran Bi, Sensheng Chen, Huan Liu, Yuan Liu, Yi Yang, Wei Feng, Ling Wang

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  6. Machine learning and autonomous discovery of twisted van der Waals quantum materials: From moiré engineering to self-driving platforms

    Materials Today Physics · 2026-10-07

    Behnam Esmaeilzadeh, Sihao Li

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