Article

Human-in-the-loop Active Learning for Goal-oriented Molecule Generation

2024-09-10

Abstract excerpt

<title>Abstract</title> <p>Machine learning (ML) systems have enabled the modelling of quantitative structure-property relationships (QSPR) and structure-activity relationships (QSAR) using existing experimental data to predict target properties for new molecules. These property predictors hold significant potential in accelerating drug discovery by guiding generative artificial intelligence (AI) agents to explor...

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Literature Corpus work: 69182caf-3ac4-50ee-8d3f-fb6c1500f7b9
DOI: 10.21203/rs.3.rs-4876415/v1

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