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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models

Fig. 3

Overview of model architectures assessed in the model calibration study. The baseline model (MLP) was compared to the post hoc calibration method Platt scaling (MLP + P) and the Bayesian approaches MC dropout (MLP-D) and deep ensembles (MLP-E). Furthermore, the proposed Bayesian approach HMC Bayesian last layer (HBLL) was included in the analysis. The models were trained on the training dataset. For the post hoc calibration approach, the validation dataset was used to fit the logistic regression model

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