Improving atomic force microscopy structure discovery via style-translation

Abstract

Atomic force microscopy (AFM) is a key tool for characterising nanoscale structures, with functionalised tips now offering detailed images of the atomic structure. In parallel, AFM simulations using the particle probe model provide a cost-effective approach for rapid AFM image generation. Using state-of-the-art machine learning models and substantial simulated datasets, properties such as molecular structure, electrostatic potential, and molecular graph can be predicted from AFM images. However, transferring model performance from simulated to experimental AFM images poses challenges due to the subtle variations in real experimental data compared to the seemingly flawless simulations. In this study, we explore style translation to augment simulated images and improve the predictive performance of machine learning models in surface property analysis. We reduce the style gap between simulated and experimental AFM images and demonstrate the method's effectiveness in enhancing structure discovery models through local structural property distribution comparisons. This research presents a novel approach to improving the efficiency of machine learning models in the absence of labelled experimental data.