Neural networks, while effective for tackling many challengi ng scientific tasks, are not known to perform well out-of-distribution (OOD), i.e., within domains which d iffer from their training data. Understanding neural network OOD generalization is paramount to their suc cessful deployment in experimental workflows, especially when ground-truth knowledge about the experime nt is hard to establish or experimental conditions significantly vary. With inherent access to ground-truth in formation and fine-grained control of underlying distributions, simulation-based data curation facilitate s precise investigation of OOD generalization behavior. Here, we probe generalization with respect to imaging condi tions of neural network segmentation models for high-resolution transmission electron microscopy (HRTEM) imaging of nanoparticles, training and measuring the OOD generalization of over 12,000 neural networks using synthetic data generated via random structure sampling and multislice simulation. Using the HRTEM contra st transfer function, we further develop a framework to compare information content of HRTEM datasets an d quantify OOD domain shifts. We demonstrate that neural network segmentation models enjoy significant performance stability, but will smoothly and predictably worsen as imaging conditions shift from the training distribution. Lastly, we consider limitations of our approach in explaining other OOD shifts, s uch as of the atomic structures, and discuss complementary techniques for understanding generalizatio n in such settings.

Open-domain visual entity recognition aims to identify and link entities depicted in images to a vast and evolving set of real-world concepts, such as those found in Wikidata. Unlike conventional classification tasks with fixed label sets, it operates under open-set conditions, where most target entities are unseen during training and exhibit long-tail distributions. This makes the task inherently challenging due to limited supervision, high visual ambiguity, and the need for semantic disambiguation. We propose a Knowledge-guided Contrastive Learning (KnowCoL) framework that combines both images and text descriptions into a shared semantic space grounded by structured information from Wikidata. By abstracting visual and textual inputs to a conceptual level, the model leverages entity descriptions, type hierarchies, and relational context to support zero-shot entity recognition. We evaluate our approach on the OVEN benchmark, a large-scale open-domain visual recognition dataset with Wikidata IDs as the label space. Our experiments show that using visual, textual, and structured knowledge greatly improves accuracy, especially for rare and unseen entities. Our smallest model improves the accuracy on unseen entities by 10.5% compared to the state-of-the-art, despite being 35 times smaller.

Machine learning techniques are attractive options for developing highly-accurate automated analysis tools for nanomaterials characterization, including high-resolution transmission electron microscopy (HRTEM). However, successfully implementing such machine learning tools can be difficult due to the challenges in procuring sufficiently large, high-quality training datasets from experiments. In this work, we introduce Construction Zone, a Python package for rapidly generating complex nanoscale atomic structures, and develop an end-to-end workflow for creating large simulated databases for training neural networks. Construction Zone enables fast, systematic sampling of realistic nanomaterial structures, and can be used as a random structure generator for simulated databases, which is important for generating large, diverse synthetic datasets. Using HRTEM imaging as an example, we train a series of neural networks on various subsets of our simulated databases to segment nanoparticles and holistically study the data curation process to understand how various aspects of the curated simulated data -- including simulation fidelity, the distribution of atomic structures, and the distribution of imaging conditions -- affect model performance across several experimental benchmarks. Using our results, we are able to achieve state-of-the-art segmentation performance on experimental HRTEM images of nanoparticles from several experimental benchmarks and, further, we discuss robust strategies for consistently achieving high performance with machine learning in experimental settings using purely synthetic data.

The rise of automation and machine learning (ML) in electron microscopy has the potential to revolutionize materials research through autonomous data collection and processing. A significant challenge lies in developing ML models that rapidly generalize to large data sets under varying experimental conditions. We address this by employing a cycle generative adversarial network (CycleGAN) with a reciprocal space discriminator, which augments simulated data with realistic spatial frequency information. This allows the CycleGAN to generate images nearly indistinguishable from real data and provide labels for ML applications. We showcase our approach by training a fully convolutional network (FCN) to identify single atom defects in a 4.5 million atom data set, collected using automated acquisition in an aberration-corrected scanning transmission electron microscope (STEM). Our method produces adaptable FCNs that can adjust to dynamically changing experimental variables with minimal intervention, marking a crucial step towards fully autonomous harnessing of microscopy big data.