Extended Data Fig. 2: Similarity distributions of generated sets in for simple and complex optimization experiments. | Nature Machine Intelligence

Extended Data Fig. 2: Similarity distributions of generated sets in for simple and complex optimization experiments.

From: Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning

Extended Data Fig. 2

Generating molecules similar to (a) a simple target molecule, (b) a complex molecule without diversity filters and (c) a complex molecule with diversity filters. SrIOP (blue), ReCL (orange), training (dotted) and Prior (green) distributions for each optimization task. Both methods can produce entire datasets that match the simple target structure, however, only SrIOP is able to generate molecules similar to the complex target structure.

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