Exploring Structure Diversity in Atomic Resolution Microscopy With Graph.

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Tác giả: Cheng Chen, Dawei Feng, Ming Feng, Zijian Gao, Liang Hu, Zheng Luo, Fangping Ouyang, Huaimin Wang, Shanshan Wang, Tao Wang, Kele Xu, Shen'ao Xue, Jinyang Yu, Jin Zhang, Shen Zhou

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: Germany : Advanced materials (Deerfield Beach, Fla.) , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 648673

The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility when processing micrographs containing diversified atomic configurations. Herein, inspired by the similarity between the atomic structures and graphs, a few-shot learning framework based on an equivariant graph neural network (EGNN) to analyze a library of atomic structures (e.g., vacancies, phases, grain boundaries, doping, etc.) is described, showing significantly promoted robustness and three orders of magnitude reduced computing parameters compared to the image-driven DL models, which is especially evident for those aggregated vacancy lines with flexible lattice distortion. Besides, the intuitiveness of graphs enables quantitative and straightforward extraction of the atomic-scale structural features in batches, thus statistically unveiling the self-assembly dynamics of vacancy lines under electron beam irradiation. A versatile model toolkit is established by integrating EGNN sub-models for single structure recognition to process images involving varied configurations in the form of a task chain, leading to the discovery of novel doping configurations with superior electrocatalytic properties for hydrogen evolution reactions. This work provides a powerful tool to explore structure diversity in a fast, accurate, and intelligent manner.
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