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RESEARCH PAPER · Computational Materials Science · 2020

Machine Learning based prediction of noncentrosymmetric crystal materials

Yuqi Song, Joseph Lindsay, Yong Zhao, Alireza Nasiri, Steph-Yves Louis, Jie Ling, Ming Hu, Jianjun Hu

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42 direct citing works

Machine Learning based prediction of noncentrosymmetric crystal materialsOriginalContact Map based Crystal Structure Prediction using Global Optimization1Distance Matrix-Based Crystal Structure Prediction Using Evolutionary Algorithms6Contact map based crystal structure prediction using global optimization23Machine Learning Model for High-Throughput Screening of Perovskite Manganites with the Highest Néel Temperature8Rapid discovery of narrow bandgap oxide double perovskites using machine learning59Machine learning and finite element analysis: An integrated approach for fatigue lifetime prediction of adhesively bonded joints47Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals35Acetylenedicarboxylate as a linker in the engineering of coordination polymers and metal–organic frameworks: challenges and potential21Predicting the photon energy of quasi-2D lead halide perovskites from the precursor composition through machine learning9Molecular distance matrix prediction based on graph convolutional networks4MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art70Interpretable AI Explores Effective Components of CAD/CAM Resin Composites38Machine learning based algorithms for wind pressure prediction of high-rise buildings23An emerging machine learning strategy for electrochemical sensor and supercapacitor using carbonized metal–organic framework58The centre cannot hold0Materials synthesizability and stability prediction using a semi-supervised teacher-student dual neural network22Analysis and evaluation of machine learning applications in materials design and discovery33Accelerated design of lead-free high-performance piezoelectric ceramics with high accuracy via machine learning33Predicting mechanical properties of newly generated two-dimensional materials with minimum uncertainty7Performance prediction and optimization of perovskite solar cells based on the Bayesian approach38Machine learning-based deoxidizer screening for intensified hydrogen production from steam splitting15Preparation of Thermochromic Vanadium Dioxide Films Assisted by Machine Learning6Machine Learning Guided Discovery of Non‐Linear Optical Materials14Machine Learning-Driven Web Tools for Predicting Properties of Materials and Molecules0A Concise Bond-Distance Summation Descriptor for Effective Melting Point Prediction of Boronic Acids0Classification of Perovskite Crystal Systems from Elemental Features Using Machine Learning1Deoxidizer material screening0Machine-Learning-Assisted Composition Design of High-Entropy CaBi 4 Ti 4 O 15 -Based Piezoceramics with Ultrahigh Piezoelectricity6An Assisting Contact Electrification Strategy for Achieving Self‐Recoverable Mechanoluminescence1Rational Design of a Strong Nonlinear Optical Crystal With Ultrawide Bandgap via Fine‐Tuning of Channel Structures0

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  1. Contact Map based Crystal Structure Prediction using Global Optimization

    arXiv (Cornell University) · 2020-08-16

    Jianjun Hu, Wenhui Yang, Rongzhi Dong, Yuxin Li, Xiang Li, Shaobo Li

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  2. Distance Matrix-Based Crystal Structure Prediction Using Evolutionary Algorithms

    The Journal of Physical Chemistry A · 2020-12-10

    Jianjun Hu, Wenhui Yang, Edirisuriya M. Dilanga Siriwardane

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  3. Contact map based crystal structure prediction using global optimization

    CrystEngComm · 2021-01-01

    Jianjun Hu, Wenhui Yang, Rongzhi Dong, Yuxin Li, Xiang Li, Shaobo Li, Edirisuriya M. Dilanga Siriwardane

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  4. Machine Learning Model for High-Throughput Screening of Perovskite Manganites with the Highest Néel Temperature

    Journal of Superconductivity and Novel Magnetism · 2021-04-22

    Kailiang Lu, Dongping Chang, Tian Lu, Xiaobo Ji, Minjie Li, Wencong Lu

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  5. Rapid discovery of narrow bandgap oxide double perovskites using machine learning

    Computational Materials Science · 2021-04-28

    Xue Yang, Long Li, Qiuling Tao, Wencong Lu, Minjie Li

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  6. Machine learning and finite element analysis: An integrated approach for fatigue lifetime prediction of adhesively bonded joints

    Fatigue & Fracture of Engineering Materials & Structures · 2021-08-18

    Giovanni C. Silva, Vinícius Carrillo Beber, Diogo Berta Pitz

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  7. Machine Learning with Multilevel Descriptors for Screening of Inorganic Nonlinear Optical Crystals

    The Journal of Physical Chemistry C · 2021-11-08

    Zhan-Yun Zhang, Xin Liu, Lin Fang Shen, Ling Chen, Wei‐Hai Fang

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  8. Acetylenedicarboxylate as a linker in the engineering of coordination polymers and metal–organic frameworks: challenges and potential

    Chemical Communications · 2022-01-01

    Tobie J. Matemb Ma Ntep, Verena K. Gramm, Uwe Ruschewitz, Christoph Janiak

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  9. Predicting the photon energy of quasi-2D lead halide perovskites from the precursor composition through machine learning

    Nanoscale Advances · 2022-01-01

    Wei Wang, Yueqiao Li, Ang Zou, Haochen Shi, Xiaofeng Huang, Yaoyao Li, Dong Wei, Bo Qiao, Suling Zhao, Zheng Xu, Dandan Song

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  10. Molecular distance matrix prediction based on graph convolutional networks

    Journal of Molecular Structure · 2022-02-03

    Xiaohui S. Lin, Yongquan Jiang, Yan T. Yang

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  11. MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art

    npj Computational Materials · 2022-04-11

    Jianjun Hu, Stanislav Stefanov, Yuqi Song, Sadman Sadeed Omee, Steph-Yves Louis, Edirisuriya M. Dilanga Siriwardane, Yong Zhao, Lai Wei

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  12. Interpretable AI Explores Effective Components of CAD/CAM Resin Composites

    Journal of Dental Research · 2022-04-15

    H. Li, Tetsuri Sakai, Akira Tanaka, Monami Ogura, C. Lee, Satoshi Yamaguchi, Satoshi Imazato

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  13. Machine learning based algorithms for wind pressure prediction of high-rise buildings

    Advances in Structural Engineering · 2022-05-20

    Yi Li, Yi Li, Xuan Huang, Yonggui Li, Yonggui Li, Fubin Chen, Q.S. Li

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  14. An emerging machine learning strategy for electrochemical sensor and supercapacitor using carbonized metal–organic framework

    Journal of Electroanalytical Chemistry · 2022-07-19

    Xinyu Lu, Peng Liu, Krishna Bisetty, Yue Cai, Xuemin Duan, Yangping Wen, Yifu Zhu, Liangmei Rao, Quan Xu, Jingkun Xu

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  15. The centre cannot hold

    Acta Crystallographica Section C Structural Chemistry · 2022-09-13

    Arthur Mar

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  16. Materials synthesizability and stability prediction using a semi-supervised teacher-student dual neural network

    Digital Discovery · 2023-01-01

    Daniel Gleaves, Nihang Fu, Edirisuriya M. Dilanga Siriwardane, Yong Zhao, Jianjun Hu

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  17. Analysis and evaluation of machine learning applications in materials design and discovery

    Materials Today Communications · 2023-01-25

    Mahsa Golmohammadi, Masoud Aryanpour

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  18. Accelerated design of lead-free high-performance piezoelectric ceramics with high accuracy via machine learning

    Journal of Advanced Ceramics · 2023-05-04

    Wei Gu, Bin Yang, Dengfeng Li, Xunzhong Shang, Zhiyong Zhou, Jinming Guo

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  19. Predicting mechanical properties of newly generated two-dimensional materials with minimum uncertainty

    Materials Today Advances · 2023-05-04

    Inhyo Lee, Joonchul Kim, Taehyun Park, Kyoungmin Min

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  20. Performance prediction and optimization of perovskite solar cells based on the Bayesian approach

    Solar Energy · 2023-07-24

    Wenhao Li, Jinghao Hu, Zhengxin Chen, Haoyu Jiang, Jiang Wu, Xiangrui Meng, Xu Fang, Jia Horng Lin, Xinxia Ma, Tianshuo Yang, Peiyang Cheng, Rui Xie

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  21. Machine learning-based deoxidizer screening for intensified hydrogen production from steam splitting

    Journal of Cleaner Production · 2024-03-13

    Z Wen, Nanjuan Duan, Rongjun Zhang, Hongwei Li, Yu Wu, Zhao Lin Sun, Zhiqiang Sun

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  22. Preparation of Thermochromic Vanadium Dioxide Films Assisted by Machine Learning

    Nanomaterials · 2024-07-06

    Gaoyang Xiong, Haining Ji, Yongxing Chen, Bin Liu, Yi Wang, Long Peng, Jinfang Zeng, Jundong Tao, Cong Deng

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  23. Machine Learning Guided Discovery of Non‐Linear Optical Materials

    Advanced Theory and Simulations · 2024-11-27

    Sownyak Mondal, Raheel Hammad

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  24. Machine Learning-Driven Web Tools for Predicting Properties of Materials and Molecules

    Challenges and advances in computational chemistry and physics · 2025-01-01

    Dmitriy M. Makarov, Pavel S. Bocharov, Michail M. Lukanov, Alexander Andreevich Ksenofontov

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  25. A Concise Bond-Distance Summation Descriptor for Effective Melting Point Prediction of Boronic Acids

    Punjab University Journal of Mathematics · 2025-11-28

    Muhammad Zia Afzal, Shahid S. Siddiqi

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  26. Classification of Perovskite Crystal Systems from Elemental Features Using Machine Learning

    Lecture notes in networks and systems · 2026-01-01

    V. Midhun, P. Navaneeth Krishna Pai, Soumya G. Nair, Pramod P Nair

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  27. Deoxidizer material screening

    Elsevier eBooks · 2026-01-01

    Sun Zhiqiang, Zhao Sun, Yves Gagnon

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  28. Machine-Learning-Assisted Composition Design of High-Entropy CaBi 4 Ti 4 O 15 -Based Piezoceramics with Ultrahigh Piezoelectricity

    ACS Applied Materials & Interfaces · 2026-01-09

    Yangyang Zhou, Chun Ying Guo, Zhiyong Zhou

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  29. An Assisting Contact Electrification Strategy for Achieving Self‐Recoverable Mechanoluminescence

    Advanced Science · 2026-06-30

    Jianwen Zhang, Jianwen Zhang, Weiguang Wang, Weiguang Wang, Jinyu Zhou, Jie Zhang, Jie Zhang, Wenxiang Wang, Wenxiang Wang, Shanwen Wang, J R Liu, Hui Li, Xianfeng Jin, Chi Zhang, Ziyuan Li, Zhaofeng Wang, Yuhua Wang

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  30. Rational Design of a Strong Nonlinear Optical Crystal With Ultrawide Bandgap via Fine‐Tuning of Channel Structures

    Laser & Photonics Review · 2026-08-15

    Zilong Geng, Zuju Ma, Ruibiao Fu, Xin-Tao Wu

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