For assessing molecular docking performance, we use the refined set of PDBBind 2020 for re-docking evaluations and for cross-docking the dataset of Wierbowski et al. . Re-docking evaluates docking a ligand to its cognate receptor while cross-docking docks a ligand to a similar, but not cognate, receptor. As the number of protein-ligand pairs in a cross-docking task grows combinatorially and we do not want to disproportionately weight targets with more structures, we randomly downsample Wierbowski et al. to have at most 100 proteinligand pairs for each of its 92 targets (63% of the targets require downsampling). Docking success is measured by calculating the root mean squared deviation (RMSD) between the top ranked docked pose and the crystal pose. In the case of cross-docking, the reference pose is determined by aligning the protein structure of the cognate receptor to the target receptor.