We compared the performance of the PoE model against three baselines: prior, expert, and random, where the prior and expert baselines generate compounds using their respective models alone. The expert baseline represents a focused library generation approach via transfer learning, while the random baseline represents a random screening approach. To assess the impact of the hyperparameter α DRD2 , which controls the influence of the expert and anti-expert models in the PoE model, we varied its value from 1.0 to 2.5. For a detailed description of the experimental setup, refer to the Experimental Details section in Supporting Information.