Context-Aware Deep Learning for Defect Classification in Atomic-Resolution STEM
Authors: Jiadong Dan, Cheng Zhang, Leyi Loh, Ivan Verzhbitskiy, Yuan Chen, Goki Eda, Michel Bosman, N. Duane Loh
Abstract
Artificial intelligence is rapidly advancing materials characterization, yet most applications in electron microscopy rely solely on image contrast, overlooking the chemical and experimental context that shapes image formation. This limitation makes defect classification inherently ambiguous, as similar contrasts can arise from different materials or imaging conditions. Here we develop a context-aware learning framework that integrates image-derived contrast with metadata describing composition, beam energy, and detector geometry. Using a systematically constructed dataset of ~55 million simulated patches spanning 576 cases across 96 doped monolayer transition-metal dichalcogenides, we show that conditioning on contextual variables transforms defect classification from an ill-posed image-only task into a well-posed, physically grounded problem. The framework achieves over 98% accuracy on simulations and near-human agreement on experimental data, with a 94% reduction in posterior entropy. By emphasizing contextual grounding over architectural complexity, this approach links experimental image contrast to the underlying chemical and imaging conditions, supporting physically grounded defect assignments and a general pathway toward multimodal AI models for autonomous materials characterization.
The transmission electron microscope facilitates the highest-resolution imaging of any instrument ever created, and its limiting factor is no longer spatial resolution but dose efficiency. Low electron doses avoid sample damage but produce noisy images for which, unlike in classical computer vision, there is no ground truth. Autonomous materials experimentation poses a related problem, since closed-loop instruments need representations grounded in the microscope state at acquisition. Both demand representations grounded in how an image was acquired. We release 7,330 paired high-angle annular dark-field scanning-TEM (HAADF-STEM) images and their seven-dimensional acquisition metadata, and propose Contrastive Image-Metadata Pre-training (CIMP), a CLIP-style encoder that aligns the two modalities and reaches 84.4% Top-1 cross-modal retrieval on a held-out split. All seven parameters are individually recoverable from the frozen visual embedding through a linear probe, and we use the embedding to condition a metadata-conditioned style-transfer model that re-renders experimental images under different acquisition parameters. Virtually scaling dwell time and beam current of low-dose images turns this model into a physics-informed denoiser; in a blind user study, experimental microscopists prefer it over the current state-of-the-art denoiser for STEM imagery on 70.2% of trials.
Georgia Channing, Debora Keller, Marta D. Rossell +3
Analyzing microstructural defects in transmission electron microscopy (TEM) images, particularly in irradiated metal alloys, is often limited by the availability of high-quality, labeled data. To address this, we introduce a generative data augmentation approach using a mask-conditioned latent diffusion model (LDM) for synthesizing realistic TEM images with controllable, automatically labeled multi-class defect masks. Without requiring manual annotations for generation, our method enables the creation of synthetic image-mask pairs by sampling distributions learned from experimental masks. These generated data were used to augment small experimental datasets of varying sizes (10, 50, and 100 labeled experimental images) to train a Mask Regional Convolutional Neural Network (R-CNN) model for defect detection and classification. Our results show that generative augmentation yields small overall model performance improvements, with up to a 0.02 gain in the harmonic mean of detection and classification F1 scores. However, we also find that the relative contributions to detection and classification improvement depend on the specific train/test data split. These findings highlight the potential of targeted generative models to enhance deep learning performance in data-scarce microscopy-based image quantification tasks.
Quantitative microstructural characterization is fundamental to materials science, and electron micrographs (EMs) provide indispensable high-resolution insights. However, progress in deep learning-based analysis of EMs has been hampered by the scarcity of large-scale, expert-annotated public datasets. To address this issue, we introduce EM3M, a large-scale and multimodal dataset for instance-level understanding of EMs. EM3M comprises 5,091 high-quality EMs, approximately 3 million instance segmentation annotations, and image-level textual descriptions with disentangled attributes. The dataset is constructed through a rigorous multi-stage curation and validation pipeline, with comprehensive statistical analyses to ensure reliability and reproducibility. Building upon these curated image-text pairs, we further provide a text-to-image diffusion model that serves as a controllable data augmentation engine, demonstrating that synthetic augmentation consistently improves downstream segmentation performance. To establish a systematic benchmark, we evaluate representative instance segmentation methods on EM3M. Our results reveal that conventional detection-based and query-based methods struggle with the extreme instance densities and textural complexities inherent in EMs. We additionally provide an optimized flow-based baseline to facilitate fair comparison and future research. EM3M {Dataset: https://huggingface.co/datasets/UniParser/EM3M}, the generative engine {Generation: https://huggingface.co/UniParser/EM3M-Gen}, and an online demo {Segmentation demo: https://www.bohrium.com/apps/uni-aims} are publicly available to support future research in automated materials analysis.