Performance on D4 Diverse Dataset. Next, we evaluated the performance of the different models on the D4 Diverse dataset, which is a diverse set of molecules docked into the D4 Dopamine receptor (Figure ). We tested all models using random and similarity splitting, as described above. This dataset offers a different task type than the PDBbind dataset, which attempts to capture the general features of protein-ligand structures labeled with coarse-grained experimental affinities. The D4 diverse task focuses on learning a specialized representation where the model must differentiate a diverse set of molecules at a homogeneous interface. This specific binding model, therefore, requires the ability to differentiate similar binding modes and accurately predict a sensitive readout of protein-ligand complementarity.