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Tripartite interaction representation algorithm for crystal graph neural networks
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DOI：10.1038/s41598-024-76309-w.png)
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摘要
En 中文
Driven by emerging research paradigms, the application of artificial intelligence models presents innovative tools for designing materials and optimizing their performance. In the field of materials science, there is a current research emphasis on exploring techniques for characterizing material structures to achieve precise descriptions. This paper proposes a crystal graph convolution neural network model that incorporates a tripartite interaction approach. The model not only incorporates atomic information, bond lengths, and bond angles but also offers a method for updating atoms and bond lengths, facilitating accurate descriptions of crystal structures by capturing implicit structural information. Focusing on predicting the formation energy of crystalline compounds, our results demonstrate improved predictive accuracy compared to existing representation algorithms. The average error of the formation energy in the random dataset, demonstrating robust generalization, is merely 0.048eV/atom, with an impressive R2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$R<^>{2}$$\end{document} value of 0.994. Additionally, this paper establishes a crystal graph neural network framework for predicting algorithm performance. By integrating automatic parallel algorithms and an automated process, we achieve a synthesis of these techniques, enhancing computational efficiency and streamlining algorithm usage.
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对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.9
论文数:
27.8W
被引数:
83.5W
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