AtomSurf : Surface Representation for Learning on Protein Structures

Recent advancements in Cryo-EM and protein structure prediction algorithms have made large-scale protein structures accessible, paving the way for machine learning-based functional annotations.The field of geometric deep learning focuses on creating methods working on geometric data. An essential aspect of learning from protein structures is representing these structures as a geometric object (be it a grid, graph, or surface) and applying a learning method tailored to this representation. The performance of a given approach will then depend on both the representation and its corresponding learning method. In this paper, we investigate representing proteins as $\textit{3D mesh surfaces}$ and incorporate them into an established representation benchmark. Our first finding is that despite promising preliminary results, the surface representation alone does not seem competitive with 3D grids. Building on this, we introduce a synergistic approach, combining surface representations with graph-based methods, resulting in a general framework that incorporates both representations in learning. We show that using this combination, we are able to obtain state-of-the-art results across $\textit{all tested tasks}$. Our code and data can be found online: https://github.com/Vincentx15/atom2D .