Browsing by Subject "QSAR modelling"

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  • Fast conditional density estimation for quantitative structure-activity relationships

    Buchwald, Fabian; Girschick, Tobias; Kramer, Stefan; Frank, Eibe (Association for the Advancement of Artificial Intelligence, 2010)
    Many methods for quantitative structure-activity relationships (QSARs) deliver point estimates only, without quantifying the uncertainty inherent in the prediction. One way to quantify the uncertainy of a QSAR prediction ...