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Updated: Jun 6, 2025

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推进二维材料预测:使用原子直线图神经网络进行高级工作函数估计

Harikrishnan Sibi1, Jovita Biju2, Chandra Chowdhury3

  • 1School of Mathematics, Indian Institute of Science Education and Research Thiruvananthapuram (IISER TVM) Maruthamala P. O Thiruvananthapuram 695 551 India.

RSC advances
|December 2, 2024
PubMed
概括

图形神经网络 (GNN) 准确地预测2D材料的特性,如工作功能. 原子线图神经网络 (ALIGNN) 模型比传统方法提供了更高的性能,加速了材料的发现.

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