Calculated Properties. For NGT we conducted 100 training episodes, each consisting of 1,000 samples from the most recent policy iteration and employ off-policy training. This involves a replay buffer containing the 32 most recent episodes and a replay ratio of 50. For each of the policies, we sampled 10,000 compounds and evaluated the satisfiability rate, i.e., the proportion of sampled compounds that satisfied the specified constraints. For HE, we pruned compounds violating the constraint rules (Table ) at each iteration. We also calculated the number of distinct compound clusters among the constraint-satisfying retrievals as a measure of diversity. We used sequential Butina clustering with the ECFP4 metric and a threshold of 0.35 to distinguish clusters.