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RESEARCH PAPER · Science China Materials · 2024

Graph neural network guided design of novel deep-ultraviolet optical materials with high birefringence

Ivan A. Kruglov, Liudmila A. Bereznikova, Congwei Xie, Dongdong Chu, Ke Li, Evgenii Tikhonov, Abudukadi Tudi, Arslan Mazitov, Min Zhang, Shilie Pan, Zhihua Yang

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42 direct citing works

Graph neural network guided design of novel deep-ultraviolet optical materials with high birefringenceOriginalUnveiling high-performance hosts for blue OLEDs via deep learning and high-throughput virtual screening7Machine Learning Prediction on Birefringence of Nonlinear Optical Crystals and Polymorphs with Different Birefringence Activities2Dual‐Sided Multidentate Coordination Strategy Enables Record Birefringence in UV‐Transparent Antimony‐Based Hybrid Crystals37Dual‐Sided Multidentate Coordination Strategy Enables Record Birefringence in UV‐Transparent Antimony‐Based Hybrid Crystals11A strategy to achieve giant optical anisotropy via integrating linear pseudohalogen and stereochemical active lone pair cation6La(SO3NH2)2NO3·H2O: synergistic anion engineering of the first rare-earth nitrate sulfamate defying transparency-birefringence-nonlinearity trade-offs in ultraviolet nonlinear optics8From (C12H9N2)2TeBr6·2H2O to (C12H9N2)2TeBr6: Dehydration-Driven Crystal Reorganization for Birefringence Optimization6Exceptional Enhancement of Optical Anisotropy Achieved via the Strategy of Combining Rigid Groups with High Symmetry and π‐Conjugated Organic Groups in Hybrid Fluorides33Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials5Screening practical nonlinear optical crystals by using graph neural networks0High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems0[C(NH 2 ) 3 ] 2 PO 3 (OH): A Deep-Ultraviolet Birefringent Crystal Enabled by Synergy of π-Conjugated Cations and Heteroleptic Tetrahedra2Sb 2 (SeO 3 ) 2 SeO 4 : A Selenite–Selenate Crystal with Balanced Band Gap and Birefringence3Navigating the Landscape of Next-Generation Nonlinear Optical Materials Discovery: Opportunities and Challenges Driven by Artificial Intelligence4Polymerization-enhanced optical anisotropy in selenites: a trimeric [H 2 Se 3 O 7 ] motif delivering large UV birefringence0V-Shaped Pseudo-Chains Coupled with Lone-Pair-Distorted [GeX 3 ] − Units Enable Large Birefringence in Ge(II) Hybrid Halides2Multi-factor optimization of epoxy based Kevlar-coir hybrid composites with alumina using deep graph learning1Accelerating the discovery of athermal deep-ultraviolet nonlinear optical crystals via physics-informed herarchical graph learning1Linear Polarizers Prepared Using a Dye-Doped Liquid Crystal through the Coating Approach2Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures2Cation-regulated orientational coherence in one-dimensional antimony fluoride selenate chains modulates ultraviolet second-Harmonic generation0Assembly of dual π-conjugated units toward enhanced birefringence in a 2D organic sulfonate crystal0Coordination chemistry of Sb(III)-based optical crystals: from lone-pair-induced distortion to birefringence and second-harmonic generation0

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  1. Unveiling high-performance hosts for blue OLEDs via deep learning and high-throughput virtual screening

    Chemical Engineering Journal · 2025-01-18

    Sunggi An, Young Hun Jung, Gunwook Nam, Eojin Jeon, Jung Ho Ham, Se Chan Cha, Se Chan Cha, Jang Hyuk Kwon, Yousung Jung

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  2. Machine Learning Prediction on Birefringence of Nonlinear Optical Crystals and Polymorphs with Different Birefringence Activities

    The Journal of Physical Chemistry Letters · 2025-06-09

    Ding Peng, Zhaoxi Yu, Sangen Zhao, Junhua Luo, Lin Fang Shen, Wei‐Hai Fang

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  3. Dual‐Sided Multidentate Coordination Strategy Enables Record Birefringence in UV‐Transparent Antimony‐Based Hybrid Crystals

    Angewandte Chemie International Edition · 2025-07-10

    Pu Zhang, Xuehua Dong, Ling Huang, Zhien Lin, Yuqiao Zhou, Guohong Zou

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  4. Dual‐Sided Multidentate Coordination Strategy Enables Record Birefringence in UV‐Transparent Antimony‐Based Hybrid Crystals

    Angewandte Chemie · 2025-07-10

    Pu Zhang, Xuehua Dong, Ling Huang, Zhien Lin, Yuqiao Zhou, Guohong Zou

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  5. A strategy to achieve giant optical anisotropy via integrating linear pseudohalogen and stereochemical active lone pair cation

    Science China Materials · 2025-07-25

    Xu Liu, Abudukadi Tudi, Shujuan Han, Zhihua Yang, Shilie Pan

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  6. La(SO3NH2)2NO3·H2O: synergistic anion engineering of the first rare-earth nitrate sulfamate defying transparency-birefringence-nonlinearity trade-offs in ultraviolet nonlinear optics

    Science China Chemistry · 2025-08-08

    Huan Zhou, Meng Cheng, Shilie Pan, Zhihua Yang

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  7. From (C12H9N2)2TeBr6·2H2O to (C12H9N2)2TeBr6: Dehydration-Driven Crystal Reorganization for Birefringence Optimization

    Inorganic Chemistry · 2025-09-25

    Shiyi Wang, Yingzi Zhang, Yu Yan, Xuehua Dong, Liling Cao, Ling Huang, Guohong Zou

    Read original paper ↗ ·

  8. Exceptional Enhancement of Optical Anisotropy Achieved via the Strategy of Combining Rigid Groups with High Symmetry and π‐Conjugated Organic Groups in Hybrid Fluorides

    Advanced Science · 2025-10-06

    Ru‐Ling Tang, Bing-Wei Miao, Guo-Ren Zhu, Wenlong Liu, Sheng‐Ping Guo

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  9. Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials

    Advanced Functional Materials · 2025-11-20

    Liudmila A. Klimova, Ivan S. Trofimov, Wenqi Jin, Qi Song, Aleksey V. Arsenin, Congwei Xie, Ivan A. Kruglov, Valentyn S. Volkov

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  10. Screening practical nonlinear optical crystals by using graph neural networks

    Physical Review Materials · 2025-12-10

    Xiang Li, Zhen Guan, ZhenHua Li, Hong-gang Luo, Zhi-Ming Yu

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  11. High‐Throughput Discovery of Large Birefringence Materials in Mixed‐N Hf‐O Systems

    European Journal of Inorganic Chemistry · 2025-12-11

    Wangfei Che, Tingwen Han, Evgenii Tikhonov, Abudukadi Tudi

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  12. [C(NH 2 ) 3 ] 2 PO 3 (OH): A Deep-Ultraviolet Birefringent Crystal Enabled by Synergy of π-Conjugated Cations and Heteroleptic Tetrahedra

    ACS Applied Optical Materials · 2025-12-16

    Huan Zhou, Meng Cheng, Zhihua Yang, Shilie Pan

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  13. Sb 2 (SeO 3 ) 2 SeO 4 : A Selenite–Selenate Crystal with Balanced Band Gap and Birefringence

    Crystal Growth & Design · 2025-12-25

    Han Bing Luo, Siyu Chen, Bailiang Li, Liling Cao, Xuehua Dong, Ling Huang, Guohong Zou

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  14. 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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  15. Polymerization-enhanced optical anisotropy in selenites: a trimeric [H 2 Se 3 O 7 ] motif delivering large UV birefringence

    Inorganic Chemistry Frontiers · 2026-01-01

    Xize Zhan, Gangji Yi, Xuan Zou, Gen Li, Lu Liu, Jiarong Lv, Hongmei Zeng, Zhien Lin, Guohong Zou

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  16. V-Shaped Pseudo-Chains Coupled with Lone-Pair-Distorted [GeX 3 ] − Units Enable Large Birefringence in Ge(II) Hybrid Halides

    Crystal Growth & Design · 2026-02-28

    Tiantian Wang, Lu Liu, Gangji Yi, Xiangyu Han, Xuehua Dong, Hongmei Zeng, Zhien Lin, Guohong Zou

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  17. Multi-factor optimization of epoxy based Kevlar-coir hybrid composites with alumina using deep graph learning

    Polymer Bulletin · 2026-03-23

    Vangapandu Chandrakala, Sridevi Gudepu, Reddipalli Aditya, Ratnala Prasad, P. Sri Gowri Padmaja

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  18. 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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  19. Linear Polarizers Prepared Using a Dye-Doped Liquid Crystal through the Coating Approach

    ACS Applied Polymer Materials · 2026-05-29

    Jianyang Yan, Sheng Han, Wei Liu, Yi Li, Yonggang Yang

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  20. Toward the vacuum-ultraviolet frontier in nonlinear optical frequency conversion: phase-matching mechanisms across dimensions and architectures

    Progress in Materials Science · 2026-07-09

    Zhihua Yang, Shilie Pan

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  21. Cation-regulated orientational coherence in one-dimensional antimony fluoride selenate chains modulates ultraviolet second-Harmonic generation

    Chinese Chemical Letters · 2026-09-01

    Xiangyuan Li, Wei Liu, Xuehua Dong, Ling Huang, Liling Cao, Guohong Zou

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  22. Assembly of dual π-conjugated units toward enhanced birefringence in a 2D organic sulfonate crystal

    Science China Chemistry · 2026-09-15

    Longyun Xu, Hanjing Huang, Conggang Li, Huijian Zhao, Conghe Liu, Kaidong Xu, Jina Wang, Ning Ye, Zhanggui Hu

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  23. Coordination chemistry of Sb(III)-based optical crystals: from lone-pair-induced distortion to birefringence and second-harmonic generation

    Coordination Chemistry Reviews · 2026-10-06

    Liyi Zhang, Pei Liu, Liling Cao, Ling Huang, Xuehua Dong, Guohong Zou

    Read original paper ↗ ·
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