Explaining Multiclass Compound Activity Predictions Using Counterfactuals and Shapley Values

Most machine learning (ML) models produce black box predictions that are difficult, if not impossible, to understand. In pharmaceutical research, black box predictions work against the acceptance of ML models for guiding experimental work. Hence, there is increasing interest in approaches for explai...

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Bibliographic Details
Main Authors: Alec Lamens, Jürgen Bajorath
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/28/14/5601