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.

Denoising is a fundamental challenge in scientific imaging. Deep convolutional neural networks (CNNs) provide the current state of the art in denoising natural images, where they produce impressive results. However, their potential has barely been explored in the context of scientific imaging. Denoising CNNs are typically trained on real natural images artificially corrupted with simulated noise. In contrast, in scientific applications, noiseless ground-truth images are usually not available. To address this issue, we propose a simulation-based denoising (SBD) framework, in which CNNs are trained on simulated images. We test the framework on data obtained from transmission electron microscopy (TEM), an imaging technique with widespread applications in material science, biology, and medicine. SBD outperforms existing techniques by a wide margin on a simulated benchmark dataset, as well as on real data. Apart from the denoised images, SBD generates likelihood maps to visualize the agreement between the structure of the denoised image and the observed data. Our results reveal shortcomings of state-of-the-art denoising architectures, such as their small field-of-view: substantially increasing the field-of-view of the CNNs allows them to exploit non-local periodic patterns in the data, which is crucial at high noise levels. In addition, we analyze the generalization capability of SBD, demonstrating that the trained networks are robust to variations of imaging parameters and of the underlying signal structure. Finally, we release the first publicly available benchmark dataset of TEM images, containing 18,000 examples.

Atom segmentation and localization, noise reduction and super-resolution processing of atomic-resolution scanning transmission electron microscopy (STEM) images with high precision and robustness is a challenging task. Although several conventional algorithms, such has thresholding, edge detection and clustering, can achieve reasonable performance in some predefined sceneries, they tend to fail when interferences from the background are strong and unpredictable. Particularly, for atomic-resolution STEM images, so far there is no well-established algorithm that is robust enough to segment or detect all atomic columns when there is large thickness variation in a recorded image. Herein, we report the development of a training library and a deep learning method that can perform robust and precise atom segmentation, localization, denoising, and super-resolution processing of experimental images. Despite using simulated images as training datasets, the deep-learning model can self-adapt to experimental STEM images and shows outstanding performance in atom detection and localization in challenging contrast conditions and the precision is consistently better than the state-of-the-art two-dimensional Gaussian fit method. Taking a step further, we have deployed our deep-learning models to a desktop app with a graphical user interface and the app is free and open-source. We have also built a TEM ImageNet project website for easy browsing and downloading of the training data.