Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.
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| Title: | Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. |
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| Authors: | Bjerrum, Esben Jannik1, esben@odysseytx.com, Margreitter, Christian1, Blaschke, Thomas1, Kolarova, Simona1, de Castro, Raquel López-Ríos1,2 |
| Source: | Journal of Computer-Aided Molecular Design; Aug2023, Vol. 37 Issue 8, p373-394, 22p |
| Database: | Applied Science & Technology Source |
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| ISSN: | 0920654X |
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| DOI: | 10.1007/s10822-023-00512-6 |
