Genetic algorithm (GA) implemented in PyGAD v. 3.0.0 python library was used as the method to generate new latent vectors of VQGAE. The fitness or scoring function used was a random forest regressor trained on previously extracted molecules with measured ki for the A2A target. The ordering network was used to generate structures from the VQGAE latent vectors. It was trained separately from the VQGAE as it requires a fixed set of fragment vectors. The training and generation statistics are given in Supplementary Information.