Article

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

2024-03-20

Abstract excerpt

<title>Abstract</title> <p>Designing compounds with a range of desirable properties is a fundamental challenge in drug discovery. In pre-clinical early drug discovery, novel compounds are often designed based on an already existing promising starting compound thorough structural modifications for further property optimization. Recently, transformer-based deep learning models have been explored for the task of mol...

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Literature Corpus work: 20a4829c-3693-53ff-ba90-706e716abae3
DOI: 10.21203/rs.3.rs-4106688/v1

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