A quantitative uncertainty metric controls error in neural network-driven chemical discovery

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Additional file 1 of Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification

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Additional file 1 of Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

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Additional file 1 of A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling

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Additional file 1 of Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

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Additional file 2 of Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

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Additional file 1 of Blood–brain barrier penetration prediction enhanced by uncertainty estimation

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