Hybrid functional materials combine organic and inorganic components and have many advantageous properties. They are commonly utilized in emerging technologies, such as novel electronic devices and green energy solutions. Controlling the properties of these materials requires detailed knowledge of their atomic structure, in particular the configuration of molecular adsorbates in the hybrid organic-inorganic interface. Identifying the structure of bulky non-planar adsorbates is often unattainable, even with current state-of-the-art tools. Interpreting the structure of bulky molecules from atomic force microscopy (AFM) images is challenging, and finding the stable structures using quantum mechanical simulations is computationally intractable with conventional methods. In a recent work by Jari Järvi, Benjamin Alldritt, Ondřej Krejčí, Milica Todorović, Peter Liljeroth and Patrick Rinke, a new cross-disciplinary method was developed to identify bulky adsorbates by combining artificial intelligence structure search with AFM simulations and experiments.