用图神经网络分析原子显微图像,提升识别效率与精度。
Exploring structure diversity in atomic resolution microscopy with graph neural networks
- 基于等变图神经网络,将原子结构视为图进行建模。
- 计算参数减少三个数量级,对缺陷线等复杂结构更鲁棒。
- 可批量提取结构特征,适合研究电子束下的自组装行为。
深度学习为高通量分析原子分辨率显微图像提供了新机遇。然而,传统基于固定尺寸图像块的深度学习模型在处理包含多样化原子构型的图像时效率低、灵活性差。受原子结构与图的相似性启发,本文提出一种基于等变图神经网络(EGNN)的少样本学习框架,用于分析空位、相界、掺杂等多种原子结构。相比图像驱动的深度学习模型,该方法显著提升鲁棒性,计算参数减少三个数量级,尤其在柔性晶格畸变的聚集空位线上表现突出。图结构的直观性支持批量、定量地提取原子尺度结构特征,从而统计揭示了空位线在电子束辐照下的自组装动力学。通过集成多个EGNN子模型形成任务链,构建了通用模型工具包,成功发现具有优异析氢反应电催化性能的新颖掺杂构型。本工作提供了一种快速、准确、智能探索结构多样性的强大工具。
原文摘要 · Abstract (English)
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, we describe 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.), 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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