Voxel-based representations are extensively used in various scientific contexts, such as materials discovery , object detection , and brain imaging . In the CADD context, voxel grids have been used for pose prediction , protein-ligand binding affinity prediction , binding site prediction , and generative chemistry . Compared to other molecular representations, such as molecular graphs, voxel grids can represent volumes, protein cavities, and 3D spatial interactions more straightforwardly. They can also describe molecules using minimal expert-based features . Additionally, research on convolutional neural networks (CNNs) -which can efficiently process voxel features -has a long history in image processing, and acquired insights in this area could potentially be applied to drug design and computational chemistry .