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A case study: The molecule produced by CMG has a better DRD2 score while keeping other properties less perturbed. On the other hand, the molecule produced by MolDQN is less improved in terms of DRD2 score, and more perturbed in terms of the other two. We exclude the result of VJTNN because it didn’t generate any valid (sim(X, Y) ≥ 0.4) molecules.
