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RESEARCH PAPER · Advanced Functional Materials · 2024

Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials Discovery

Ehsan Alibagheri, Ahmad Ranjbar, Mohammad Khazaei, Thomas D. Kühne, S. Mehdi Vaez Allaei

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Remarkable Optoelectronic Characteristics of Synthesizable Square‐Octagon Haeckelite Structures: Machine Learning Materials DiscoveryOriginalPotential Application of 2D Haeckelite MoS2 as an Anode Material for Mg Ion Batteries6Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials188Algorithm in chemistry: molecular logic gate-based data protection39Artificial intelligence-driven revolution in nanozyme design: from serendipity to rational engineering59Harnessing the leading edge: machine learning ventures in chemistry and materials science3Square octagon haeckelites as efficient photocatalysts with enhanced solar-to-hydrogen conversion and high carrier mobilities8LAX phases: A family of novel stable layered materials, informatics‐based discovery9Exploring the structural, dynamical, mechanical, electronic, magnetic, and optical properties of Ta2AlN, Ti2AlN & Ti2GaN MAX phase compounds: First-principles study8Interpretable Machine Learning Applications: A Promising Prospect of AI for Materials68Machine learning-enabled optoelectronic material discovery: a comprehensive review31Artificial Intelligence‐Driven Approaches in Semiconductor Research44Prediction of superconductivity in Haeckelite compounds using first-principles calculations2Data-driven discovery of novel synthesizable MAX phase materials3Nanocellulose functional materials for advanced adsorption and removal of emerging Contaminants: Green strategies and analytical perspectives7Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials3Iterative Machine Learning-Guided Discovery of Transition Metal Compounds as Catalysts for Li–CO 2 and Li–Air Batteries6Artificial Intelligence Empowered New Materials: Discovery, Synthesis, Prediction to Validation15AI-driven image processing framework for high-accuracy detection and characterization of vacancies in 2D materials1Electronic properties and thermoelectric performance of 2D ZnSe and its haeckelite phases by first-principles approach and Boltzmann transport theory0Intelligent visualization-driven materials design via two-dimensional symbolic feature generation0Machine Learning Assisted Inverse Design of Low Resistivity In–Ga–Sn–Zn Oxide Sputtering Targets0Magnetic and thermodynamic properties in square–octagon lattice: Monte Carlo study0

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  1. Potential Application of 2D Haeckelite MoS2 as an Anode Material for Mg Ion Batteries

    Langmuir · 2024-09-03

    Junshan Hu, Wei Jin, Zhaoyang Tan, Song Wu, Jingyu Tian, Yujie Sun, Chang‐Chun Ding

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  2. Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials

    Advanced Energy Materials · 2024-12-10

    Bohayra Mortazavi

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  3. Algorithm in chemistry: molecular logic gate-based data protection

    Chemical Society Reviews · 2025-01-01

    Yu Dong, Shiyu Feng, Weiguo Huang, Xiang Ma

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  4. Artificial intelligence-driven revolution in nanozyme design: from serendipity to rational engineering

    Materials Horizons · 2025-01-01

    Yixin Yu, Mingzhen Zhang, Kelong Fan

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  5. Harnessing the leading edge: machine learning ventures in chemistry and materials science

    Physical Chemistry Chemical Physics · 2025-01-01

    Yuheng Li, Fengming Guo, Shui‐Yang Lien, Abd. Rashid bin Mohd Yusoff, Zhihong Zheng, Jingyun Zhang, Peng Fei Gao

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  6. Square octagon haeckelites as efficient photocatalysts with enhanced solar-to-hydrogen conversion and high carrier mobilities

    Physical Chemistry Chemical Physics · 2025-01-01

    Ismail Shahid, Iqtidar Ahmad, Anwar Ali, Abid Raza, Xiaoliang Zhang, Dawei Tang, Mohamed Kallel, Shaimaa A. M. Abdelmohsen

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  7. LAX phases: A family of novel stable layered materials, informatics‐based discovery

    InfoMat · 2025-02-17

    Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili, Alireza Seyfi, Hiroshi Mizoguchi, Kaoru Ohno, Hideo Hosono, S. Mehdi Vaez Allaei

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  8. Exploring the structural, dynamical, mechanical, electronic, magnetic, and optical properties of Ta2AlN, Ti2AlN & Ti2GaN MAX phase compounds: First-principles study

    Heliyon · 2025-02-24

    Hari Krishna Neupane, Dipak Oli, Om Shree Rijal, Ravi Kiran Neupane, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli

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  9. Interpretable Machine Learning Applications: A Promising Prospect of AI for Materials

    Advanced Functional Materials · 2025-05-13

    Xue Feng Jiang, Huadong Fu, Yang Bai, Lei Jiang, Hongtao Zhang, Weiren Wang, Peiwen Yun, Jingjin He, Dezhen Xue, Turab Lookman, Yanjing Su, Jianxin Xie

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  10. Machine learning-enabled optoelectronic material discovery: a comprehensive review

    Journal of Materials Informatics · 2025-05-28

    Yu Shu, Naihua Miao, Rize Li, Yucheng Lin, Siyu Han, Jian Xin Zhou, Zhimei Sun

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  11. Artificial Intelligence‐Driven Approaches in Semiconductor Research

    Advanced Materials · 2025-06-19

    Yanping Zheng, Hao Xu, Zhexin Li, Linlin Li, Yongchao Yu, Pengfei Jiang, Yanmeng Shi, Jing Zhang, Yuqing Huang, Qing Luo, Zheng Lou, Lili Wang

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  12. Prediction of superconductivity in Haeckelite compounds using first-principles calculations

    iScience · 2025-07-28

    Kaenat Hamidi, Mohammad Keivanloo, Mohammad Sandoghchi, Mohammad Reza Mohammadizadeh, Hannes Raebiger, Kenta Hongo, Ryo Maezono, Kaoru Ohno, Mohammad Khazaei

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  13. Data-driven discovery of novel synthesizable MAX phase materials

    Applied Materials Today · 2025-08-19

    Ehsan Alibagheri, Mohammad Khazaei, Mehdi Estili, S.Ali Moslehi, Kaoru Ohno, S. Mehdi Vaez Allaei

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  14. Nanocellulose functional materials for advanced adsorption and removal of emerging Contaminants: Green strategies and analytical perspectives

    TrAC Trends in Analytical Chemistry · 2025-08-21

    Yan Liu, Yan Liu, Miao He, Luyao Zhao, Charles Qiang Jia, Donald W. Kirk, Dianwei Zhang, Huilin Liu, Baoguo Sun

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  15. Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials

    ACS Materials Letters · 2025-09-29

    Ehsan Alibagheri, Mohammad Khazaei, Bassam Rabihavi, Ahmad Ranjbar, Thomas D. Kühne, S. Mehdi Vaez Allaei

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  16. Iterative Machine Learning-Guided Discovery of Transition Metal Compounds as Catalysts for Li–CO 2 and Li–Air Batteries

    Journal of the American Chemical Society · 2025-11-07

    Ding Ding, Xiaoqi Zhu, Heyu Xiao, Xinyan Liu, Jianli Cheng, Jun Biao Lu, Bin Wang

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  17. Artificial Intelligence Empowered New Materials: Discovery, Synthesis, Prediction to Validation

    Nano-Micro Letters · 2026-01-10

    Ying Cao, Fu Hong, Jian Lü, Yuejiao Chen, Titao Jing, Xi Fan, Bingang Xu

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  18. AI-driven image processing framework for high-accuracy detection and characterization of vacancies in 2D materials

    npj 2D Materials and Applications · 2026-02-25

    Ehsan Alibagheri

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  19. Electronic properties and thermoelectric performance of 2D ZnSe and its haeckelite phases by first-principles approach and Boltzmann transport theory

    Discover Chemistry. · 2026-03-16

    E. Omugbe, J. N. Egbucha, C. Ononogbo, Paul Ogheneochuko Ohwofadjeke

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  20. Intelligent visualization-driven materials design via two-dimensional symbolic feature generation

    Journal of Materials Informatics · 2026-06-25

    Wei Yong, Hongtao Zhang, Zhuang Li, Jie He, Chubo Chen, Yaxin Gao, Huadong Fu, Jianxin Xie

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  21. Machine Learning Assisted Inverse Design of Low Resistivity In–Ga–Sn–Zn Oxide Sputtering Targets

    Journal of the American Ceramic Society · 2026-08-01

    Nuo Cheng, Somyajit Chakraborty, Xiaokai Liu, Wenyu Zhang, Xina Liang, Hetao Zhao, Wenhui Bi, Mingzhen Zhang, Yang Liu, Benshuang Sun, Jilin He

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  22. Magnetic and thermodynamic properties in square–octagon lattice: Monte Carlo study

    Physica Scripta · 2026-08-04

    Zhenyu Liu, Wei Wang, Xing-Guo Wang, Zhen-yao Xu

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