Test Set selection - "the training set was the first five conformers" - how were these conformers generated and ranked?
As noted in the manuscript, the conformers "were initially created from a set of 250 diverse poses with maximal heavy-atom root mean squared deviation (RMSD) using Open Babel, and at most 10 poses were selected based on the lowest heat of formation calculated by PM7." The five poses chosen for training of BOB, BAT, BATTY models were thus random.