Towards Better Opioid Antagonists Using Deep Reinforcement Learning
Table 2: Performance Comparison between GRU and StackGRU
['Configuration', 'Syntactical Validity (%)', 'Chemical Validity (%)', 'Novelty (%)', 'Uniqueness (%)']
With StackGRU, syntactical validity increased to 87.29% and chemical validity increased to 77.40%, which demonstrates that StackGRU is better at learning the SMILES syntax. Both novelty and uniqueness are close to 100%, which indicates that the generative model is able to generate novel and unique SMILES strings, and does not just memorize training examples.