In the first iteration, training was initialized with a random selection of 0.1% of the full library (1.56 million compounds). The selected compound subset was split randomly into training, validation, and test sets amounting to 80%, 10%, and 10% of the selected compounds, respectively. When no docking score was obtained during the conventional docking run (i.e. the compound did not dock successfully or failed to satisfy the constraint in GAK), an arbitrary failed score of +5.0 or 0.0 was applied, or failed compounds were excluded entirely from the training data. We performed one round of HASTEN with each treatment of failed compounds for each target. For SurA, experiments with a failed score of +5.0, and for GAK, experiments with the exclusion of failed compounds, were repeated in triplicate.