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Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery

Yasmine Nahal,Markus Heinonen,Mikhail Kabeshov,Jon Paul Janet,Eva Nittinger,Ola Engkvist,Samuel Kaski

AI IN DRUG DISCOVERY, AIDD 2024（2025）

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Key words
Human-in-the-loop machine learning,Feature decomposition,User modelling,Interpretability,De novo molecular design
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