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RESEARCH PAPER · ACS Applied Materials & Interfaces · 2024

A Machine-Learning-Assisted Crystalline Structure Prediction Framework To Accelerate Materials Discovery

Ran An, Congwei Xie, Dongdong Chu, Fuming Li, Shilie Pan, Zhihua Yang

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A Machine-Learning-Assisted Crystalline Structure Prediction Framework To Accelerate Materials DiscoveryOriginalComputer‐Aided Development of New Nonlinear Optical Materials38Computer‐Aided Development of New Nonlinear Optical Materials14Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance2Accelerating Discovery of Infrared Nonlinear Optical Materials with High Lattice Thermal Conductivity: Combining Machine Learning and First‐Principles Calculations10New Ways to Discover Novel Nonlinear Optical Materials: Scaling Machine Learning with Chemical Descriptors Information20Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects51Exploring nontoxic perovskite materials for perovskite solar cells using machine learning11First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries1Encoding molecular structures in quantum machine learning0Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy0BEmXRD-Nets framework for novel machine learning models to predict crystal energy with diversity structures0Functional Unit Design of Deep‐UV NLO Crystals With Short Phase‐Matching and Large SHG Response22Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation1An Integrated Machine Learning Workflow Based on Deep Generative Models for Discovery of Inorganic Nonlinear Optical Crystals0Biaxial strain engineering of Sn1−xTixO2: Insights into structural, electronic, and transport properties with photocatalytic potential0Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit0Prediction of deep-ultraviolet nonlinear optical material in borosilicate system: a case of RbSiB3O70Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F0

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  1. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie International Edition · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  2. Computer‐Aided Development of New Nonlinear Optical Materials

    Angewandte Chemie · 2024-12-05

    Hongshan Wang, Miriding Mutailipu, Zhihua Yang, Shilie Pan, Junjie Li

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  3. Anion ratio-directed design of CaB 4 O 5 F 4 and CaB 6 O 8 F 4 : [BO 3 ]/[BO 2 F 2 ] hybridization tailoring deep-ultraviolet nonlinear optical performance

    Journal of Materials Chemistry C · 2025-01-01

    Ke Li, Abudukadi Tudi, Congwei Xie, Wenqi Jin, Linlin Liu, Miriding Mutailipu, Kenneth Reinhard Poeppelmeier, Fangfang Zhang, Zhihua Yang, Shilie Pan

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  4. Accelerating Discovery of Infrared Nonlinear Optical Materials with High Lattice Thermal Conductivity: Combining Machine Learning and First‐Principles Calculations

    Advanced Optical Materials · 2025-01-29

    Qing‐Yu Liu, Ran An, Chenxu Li, Dongdong Chu, Zhao Wang, Shilie Pan, Zhihua Yang

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  5. New Ways to Discover Novel Nonlinear Optical Materials: Scaling Machine Learning with Chemical Descriptors Information

    Small · 2025-02-04

    Ran An, Hongshan Wang, Congwei Xie, Mengfan Wu, Dongdong Chu, Wenqi Jin, Junjie Li, Shilie Pan, Zhihua Yang

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  6. Utilizing Machine Learning to Advance Battery Materials Design: Challenges and Prospects

    Chemistry of Materials · 2025-02-28

    Souvik Manna, Poulami Paul, Surya Sekhar Manna, Sandeep Das, Biswarup Pathak

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  7. Exploring nontoxic perovskite materials for perovskite solar cells using machine learning

    Discover Materials · 2025-07-06

    W.G.A. Pabasara, H. A. H. M. Wijerathne, M. G. M. M. Karunarathne, D.M.C Sandaru, Pradeep K. W. Abeygunawardhana, Galhenage Asha Sewvandi

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  8. First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries

    Pure and Applied Chemistry · 2025-10-16

    Aniello Langella, Arianna Massaro, Francesca Fasulo, Ana Belen Muñoz-García, Michele Pavone

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  9. Encoding molecular structures in quantum machine learning

    Machine Learning Science and Technology · 2025-12-22

    Choy Boy, Edoardo Altamura, Dilhan Manawadu, Ivano Tavernelli, Stefano Mensa, David J Wales

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  10. Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence

    Accounts of Materials Research · 2025-12-30

    Ran An, Dongdong Chu, Congwei Xie, Shilie Pan, Zhihua Yang

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  11. Computational design of new DUV NLO fluorooxoborates with [BO 3 ] : [BO 3 F] = 2 : 1 via an anionic framework dimensionality-fixed strategy

    Dalton Transactions · 2026-01-01

    Yajie Qi, Kewang Zhang, Xin Su, Abudukadi Tudi, Wenqi Jin, Congwei Xie

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  12. BEmXRD-Nets framework for novel machine learning models to predict crystal energy with diversity structures

    Scientific Reports · 2026-01-08

    Samak Boonpan, Weerachai Sarakorn, Krailikhit Latpala, Pornpimon Boriwan, Pornjuk Srepusharawoot

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  13. Functional Unit Design of Deep‐UV NLO Crystals With Short Phase‐Matching and Large SHG Response

    Advanced Materials · 2026-01-19

    Abudukadi Tudi, Meng Cheng, Congwei Xie, Shujuan Han, Shilie Pan, Zhihua Yang

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  14. Topological structural chemistry of fluorooxoborates: From fundamental building blocks to macroscopic optical performance regulation

    Coordination Chemistry Reviews · 2026-05-20

    Wenqing Sun, Congwei Xie, Xueling Hou, Zhihua Yang, Shilie Pan

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  15. An Integrated Machine Learning Workflow Based on Deep Generative Models for Discovery of Inorganic Nonlinear Optical Crystals

    The Journal of Physical Chemistry Letters · 2026-05-27

    Zhaoxi Yu, Ruixi Wang, Ding Peng, Lin Fang Shen, Ling Chen, Wei‐Hai Fang

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  16. Biaxial strain engineering of Sn1−xTixO2: Insights into structural, electronic, and transport properties with photocatalytic potential

    Materials Today Energy · 2026-06-10

    Najwa Harrati, Amal Arharbi, Rachid Laref, David Dell’Angelo, Adlane Sayede

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  17. Design of deep-ultraviolet nonlinear optical BePNO2 guided by non-π-conjugated NLO-active unit

    Computational Materials Today · 2026-07-08

    Jiaxiang Li, Junwei Feng, Wenqi Jin, Qi Song, Congwei Xie, Yu Xie

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  18. Prediction of deep-ultraviolet nonlinear optical material in borosilicate system: a case of RbSiB3O7

    Science China Materials · 2026-07-10

    Xiaoyu Wu, Olga Reutova, Linlin Liu, Wenqi Jin, Abudukadi Tudi, Jidong Zhang, Congwei Xie, Zhihua Yang

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  19. Accelerating the Discovery of Deep-Ultraviolet Nonlinear Optical Materials by Combining Machine Learning Interatomic Potentials with First-Principles Calculations: A Case of LiB2O3F

    Crystal Growth & Design · 2026-08-13

    Yifan Wang, Abudukadi Tudi, Wenqi Jin, Qi Song, Jiaxiang Li, YingXing Cheng, Congwei Xie, Zhihua Yang, Shilie Pan

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