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RESEARCH PAPER · Science China Materials · 2024

Comparative study of crystal structure prediction approaches based on a graph network and an optimization algorithm

Fan Yang, Guanjian Cheng, Wan‐Jian Yin

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Comparative study of crystal structure prediction approaches based on a graph network and an optimization algorithmOriginalEditorial: special topic on computation-assisted materials screening and design4Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis48Data-Driven Design of Three-Dimensional Periodic Piezoelectric Structures Based on High-Throughput Calculations0Structural Optimization of Causal Driven Model Based on Bayesian Network in High-dimensional Data Classification0Digitized material design and performance prediction driven by high-throughput computing2D 3 REAM: a framework for full-space inverse materials design with target properties via machine learning models and global optimization algorithms0

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  1. Editorial: special topic on computation-assisted materials screening and design

    Science China Materials · 2024-03-26

    Jinlan Wang, Chenghua Sun, Shaohua Dong

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  2. Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis

    Precision Chemistry · 2024-09-11

    Xiran Cheng, Chenyu Wu, Jiayan Xu, Yulan Han, Wenbo Xie, P. Hu

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  3. Data-Driven Design of Three-Dimensional Periodic Piezoelectric Structures Based on High-Throughput Calculations

    SSRN Electronic Journal · 2025-01-01

    Pengwei Liu, Wenbo Zhao, Zhuo Wang, Wenhua Yang, Zhen Yu Hu, Xingang Liu, Yucheng Liu, Lei Chen

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  4. Structural Optimization of Causal Driven Model Based on Bayesian Network in High-dimensional Data Classification

    Applied Mathematics and Nonlinear Sciences · 2025-01-01

    Kuo Li, Aimin Wang, Limin Wang, Yuetan Zhao, Xinyu Zhu

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  5. Digitized material design and performance prediction driven by high-throughput computing

    Frontiers in Materials · 2025-06-06

    Hanhui Li, Jiao Yang, Jingxu Yao, Chuanxin Sheng

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  6. D 3 REAM: a framework for full-space inverse materials design with target properties via machine learning models and global optimization algorithms

    AI for Science · 2026-05-20

    Guanjian Cheng, Ke Zhou, Xin-Gao Gong, Wan‐Jian Yin

    Read original paper ↗ ·
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