Human-in-the-loop Assisted De Novo Molecular Design

Iiris Sundin,Alexey Voronov, Haoping Xiao,Kostas Papadopoulos,Esben Jannik Bjerrum,Markus Heinonen,Atanas Patronov,Samuel Kaski,Ola Engkvist

Journal of Cheminformatics（2022）

引用 8|浏览24

关键词

Interactive algorithms,De novo molecular design,Human-in-the-loop,AI-assisted design,Goal-oriented molecule generation,Expert knowledge elicitation,Reward elicitation

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