Abstract <p>Computational studies on the nanoscale, such as molecular dynamics simulations and discrete dislocation dynamics, have become essential tools for unraveling the complexities of nanoindentation, offering crucial insights into small-scale deformation mechanisms. However, these efforts are often hindered by the intricacies of capturing microstructural responses within the heterogeneous stress fields generated during indentation. This article examines the latest advancements in multiscale modeling aimed at bridging between atomistic processes, microstructural features, and nanoindentation outcomes. While we highlight significant achievements in computational methods, we also underscore persistent challenges, particularly in the limitations of current simulations and the need for more comprehensive experimental data. To address these challenges, we explore how advanced data analysis techniques of high-throughput nanoindentation experimental results can enhance our understanding of the intricate relationship between microstructural features and nanoindentation measurements.</p> Graphical abstract <p></p>