原子级透射电镜图像自动化分析:发展与趋势

The Automation of Atomic-Scale Transmission Electron Microscopy Analysis: Development and Trends

  • 摘要: 透射电子显微镜(Transmission electron microscopy,TEM)是材料科学研究的重要表征手段,能够以原子级分辨率深入探索材料的晶体或分子结构。然而,原子级TEM数据具有高噪声、多成像模式等特性,导致了人工分析的复杂性高,限制了其在大规模数据处理和自动化分析中的应用。近年来,以深度学习(Deep learning,DL)为代表的人工智能(Artificial Intelligence,AI)技术的快速发展为原子级TEM数据的自动化及智能化处理提供了新方法。本综述系统回顾了原子级TEM数据自动化分析的发展过程与最新进展,重点讨论了基于深度学习的图像质量提升、原子精准定位和表征分析方法。首先,总结了规则化和深度学习去噪技术在提高原子级图像质量方面的应用;其次,介绍了深度学习在原子定位中的突破性进展,包括利用卷积神经网络、生成对抗网络及自监督学习方法实现复杂背景下的原子精确定位;最后,探讨了基于AI的表征分析如何推动原子级材料微观结构解析、缺陷识别、相变行为等研究。此外,总结了当前技术发展面临的主要挑战,包括数据质量、模型泛化性、可解释性以及物理约束的融合问题,并以“智能电镜”为切入口,展望了未来的发展趋势。

     

    Abstract: Transmission Electron Microscopy (TEM) is a crucial technique in materials science, enabling atomic-scale imaging to analyze crystal structures, defects, and material properties. However, atomic-scale TEM data often exhibit high noise levels and multiple imaging modes, making manual analysis highly complex and limiting its applicability in large-scale data processing and automated analysis. In recent years, the rapid advancement of artificial intelligence (AI), particularly deep learning (DL), has provided novel methodologies for the automated and intelligent processing of atomic-resolution TEM data. This review systematically examines the development and recent progress in the automated analysis of atomic-resolution TEM data, with a particular focus on deep learning-based methods for image quality enhancement, precise atomic localization, and characterization analysis. Firstly, the review summarizes the applications of regularization techniques and deep learning-based denoising methods in improving the quality of atomic-scale images. Given the inherent noise in TEM imaging, conventional denoising techniques such as Gaussian filtering and wavelet transformation often struggle to maintain atomic-level details. In contrast, deep learning-based approaches, including convolutional neural networks (CNNs) and transformer-based architectures, have demonstrated superior performance in preserving fine structural information while effectively suppressing noise. Secondly, the review highlights groundbreaking advancements in atomic localization achieved through deep learning. Accurate atomic positioning is fundamental for extracting quantitative structural information, yet conventional image-processing-based approaches face challenges in handling complex imaging conditions. Recent studies have leveraged CNNs, generative adversarial networks (GANs), and self-supervised learning to achieve precise atomic localization even in noisy and low-contrast images. These methods significantly enhance the robustness and accuracy of atomic identification, thereby facilitating the large-scale statistical analysis of atomic structures. Finally, the review explores how AI-driven characterization techniques contribute to the analysis of atomic-scale material structures, defect identification, and phase transition studies. Traditional TEM image analysis often relies on human expertise and heuristic algorithms, which may introduce subjectivity and bias. The integration of AI enables more objective, data-driven approaches to feature extraction, defect recognition, and structural classification. For instance, graph neural networks (GNNs) and reinforcement learning have been applied to infer atomic interactions and dynamic behaviors in TEM datasets, opening new avenues for understanding material properties at the atomic scale. Despite these advancements, several key challenges remain. The quality of training data is a critical issue, as deep learning models require large, high-fidelity datasets for optimal performance. Furthermore, the generalization ability of AI models is still limited when applied to unseen TEM data from different instruments or experimental conditions. Another fundamental challenge lies in the interpretability of deep learning models, as the black-box nature of many architectures hinders their direct application in scientific research. Additionally, integrating physical constraints into AI models remains an open problem, as data-driven approaches often lack explicit consideration of physical principles. Looking ahead, the concept of "intelligent electron microscopy" is expected to shape future developments in this field. The convergence of AI with advanced TEM techniques has the potential to revolutionize atomic-resolution imaging by enabling real-time data processing, adaptive imaging strategies, and fully automated analysis pipelines. By addressing current challenges and further refining deep learning methodologies, AI-powered TEM analysis will play a transformative role in materials science, facilitating the discovery of new materials and the deeper understanding of atomic-scale phenomena.

     

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