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RESEARCH PAPER · Inorganic Chemistry · 2023

Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

Ruihan Wang, Yeshuang Zhong, Xuehua Dong, Meng Du, Haolun Yuan, Yurong Zou, Xin Wang, Zhien Lin, Dingguo Xu

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Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate MaterialsOriginalA novel contribution to the M3B6O10X hexaborate family: The new silver compound Ag3B6O10Br and thermal behavior of Ag3B6O10(NO3) and Na3B6O10I9Computational Design of Optimized Modular Photovoltaic Electrochemical Reactor for Energy Efficient CO2‐to‐Cn Reduction Reaction with Bandgap Tunable Perovskite Tandem Cells1NaRbB10O14(OH)4 and Na3CsB10O16(OH)2: Two Cases of Hydroxyborates with [B5Om(OH)n] Units and Deep Ultraviolet Cutoff Edges6A review on the applications of graph neural networks in materials science at the atomic scale61Interpretable machine learning boosting the discovery of targeted organometallic compounds with optimal bandgap1Stable crystal structure prediction using machine learning-based formation energy and empirical potential function10Enhancing predictions of experimental band gap using machine learning and knowledge transfer5Smart Material Selection: Leveraging Machine Learning for Sustainable and Cost-Effective Building Design1Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials188Composition and structure analyzer/featurizer for explainable machine-learning models to predict solid state structures13The Future of Catalysis: Applying Graph Neural Networks for Intelligent Catalyst Design28Crystal Chemistry of Silver Borates with Salt Inclusion Structure2On the use of chemical bonding descriptors in machine learning18Accelerated Discovery of Energy Materials via Graph Neural Network16Metal borates as emerging heterogeneous catalysts for organic transformations0Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning1Unlocking rechargeable battery materials with artificial intelligence: From data-descriptor-model workflows to closed-loop discovery0Multifunctional injectable photothermal hydrogel with RuCo3O4-Au nanoarchitectures for combating drug-resistant infection and enhancing diabetic wound healing0

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  1. A novel contribution to the M3B6O10X hexaborate family: The new silver compound Ag3B6O10Br and thermal behavior of Ag3B6O10(NO3) and Na3B6O10I

    Solid State Sciences · 2023-10-04

    Sergey N. Volkov, Dmitri O. Charkin, Vadim E. Kireev, В. Л. Уголков, Maria Georgievna Krzhizhanovskaya, Nikita Sergeyevich Tsvetov, Yulia A. Vaitieva, Sergey M. Aksenov, Р. С. Бубнова

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  2. Computational Design of Optimized Modular Photovoltaic Electrochemical Reactor for Energy Efficient CO2‐to‐Cn Reduction Reaction with Bandgap Tunable Perovskite Tandem Cells

    Advanced Energy Materials · 2024-02-08

    Seok Joon Kwon

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  3. NaRbB10O14(OH)4 and Na3CsB10O16(OH)2: Two Cases of Hydroxyborates with [B5Om(OH)n] Units and Deep Ultraviolet Cutoff Edges

    Inorganic Chemistry · 2024-04-24

    Huanhuan Zhao, Die Xu, Zhaohui Chen

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  4. A review on the applications of graph neural networks in materials science at the atomic scale

    Materials Genome Engineering Advances · 2024-06-01

    Xingyue Shi, Linming Zhou, Yuhui Huang, Yongjun Wu, Zijian Hong

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  5. Interpretable machine learning boosting the discovery of targeted organometallic compounds with optimal bandgap

    Materials Today Advances · 2024-07-29

    Taehyun Park, Junho Song, Jinyoung Jeong, Seungpyo Kang, Joonchul Kim, Joonghee Won, Jungim Han, Kyoungmin Min

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  6. Stable crystal structure prediction using machine learning-based formation energy and empirical potential function

    Chinese Chemical Letters · 2024-09-14

    Lu Li, Jianing Shen, Qinkun Xiao, Chaozheng He, Jinzhou Zheng, Chaoqin Chu, Chen Chen

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  7. Enhancing predictions of experimental band gap using machine learning and knowledge transfer

    Materials Today Communications · 2024-10-15

    Taeseo Ko, Taehyun Park, Minseon Kim, Kyoungmin Min

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  8. Smart Material Selection: Leveraging Machine Learning for Sustainable and Cost-Effective Building Design

    Unknown journal · 2024-11-27

    Wassan Adnan Hashim, Lina Sami Khoshaba, Shahab Wahhab Kareem, Farah Sami Khoshaba

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

    Advanced Energy Materials · 2024-12-10

    Bohayra Mortazavi

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  10. Composition and structure analyzer/featurizer for explainable machine-learning models to predict solid state structures

    Digital Discovery · 2025-01-01

    Emil I. Jaffal, Sangjoon Lee, Danila Shiryaev, Alex Vtorov, Nikhil Kumar Barua, Holger Kleinke, Anton O. Oliynyk

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  11. The Future of Catalysis: Applying Graph Neural Networks for Intelligent Catalyst Design

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2025-03-01

    Zhihao Wang, Wentao Li, Siying Wang, Xiaonan Wang

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  12. Crystal Chemistry of Silver Borates with Salt Inclusion Structure

    Crystallography Reports · 2025-04-01

    S. N. Volkov, Dmitri O. Charkin, Sergey M. Aksenov, A. M. Banaru, Yu.O. Kopylova, Р. С. Бубнова

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  13. On the use of chemical bonding descriptors in machine learning

    Coordination Chemistry Reviews · 2025-11-25

    Michele Tomasini, Lucia Caporaso, Martí Gimferrer, Albert Poater

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  14. Accelerated Discovery of Energy Materials via Graph Neural Network

    Inorganics · 2025-11-29

    Zhenwen Sheng, Hui Zhu, Bo Shao, Yu Ting He, Zhuang Liu, Suqin Wang, Ming Sheng

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  15. Metal borates as emerging heterogeneous catalysts for organic transformations

    Catalysis Science & Technology · 2026-01-01

    Yurong Sun, Yao Yang, Wenliang Gao, Tao Yang

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  16. Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning

    Optics Express · 2026-04-07

    Meng Shi, Chuwen Tang, Shengping Xu, Jy Zhao

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  17. Unlocking rechargeable battery materials with artificial intelligence: From data-descriptor-model workflows to closed-loop discovery

    Journal of Energy Chemistry · 2026-09-01

    Yang Zhao, Mengjun Li, Limin Geng, Weijia Meng, Jiaye Ye

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  18. Multifunctional injectable photothermal hydrogel with RuCo3O4-Au nanoarchitectures for combating drug-resistant infection and enhancing diabetic wound healing

    Biomaterials · 2026-09-12

    Youjin Seol, Sayan Deb Dutta, Tejal V. Patil, Youjin Jeong, Myoung Joon Jeon, Jeong Man An, Yong‐kyu Lee, Ki‐Taek Lim

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