Generalization Across Experimental Parameters in Machine Learning Analysis of High Resolution Transmission Electron Microscopy Datasets

Abstract: Neural networks are promising tools for high-throughput and accurate transmission electron microscopy (TEM) analysis of nanomaterials, but are known to generalize poorly on data that is "out-of-distribution" from their training data. Given the limited set of image features typically seen in high-resolution TEM imaging, it is unclear which images are considered out-of-distribution from others. Here, we investigate how the choice of metadata features in the training dataset influences neural network performance, focusing on the example task of nanoparticle segmentation. We train and validate neural networks across curated, experimentally-collected high-resolution TEM image datasets of nanoparticles under controlled imaging and material parameters, including magnification, dosage, nanoparticle diameter, and nanoparticle material. Overall, we find that our neural networks are not robust across microscope parameters, but do generalize across certain sample parameters. Additionally, data preprocessing heavily influences the generalizability of neural networks trained on nominally similar datasets. Our results highlight the need to understand how dataset features affect deployment of data-driven algorithms.