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"Faster and more diverse de novo molecular optimization with double-loop ..."

Esben Jannik Bjerrum et al. (2023)

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DOI: 10.1007/S10822-023-00512-6

access: closed

type: Journal Article

metadata version: 2023-09-30

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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. J. Comput. Aided Mol. Des. 37(8): 373-394 (2023)

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