Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES - researchr publication

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Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel Lopez-Rios de Castro. Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. Journal of Computer-Aided Molecular Design, 37(8):373-394, August 2023. [doi]

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