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Biological and Medicinal Chemistry

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robustness

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2 results in Keywords: robustness

Biological and Medicinal Chemistry

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

Giovanni A. Tricarico, Johan Hofmans, Eelke B. Lenselink, Miriam López-Ramos, Marie-Pierre Dréanic, Pieter F. W. Stouten

Version 3 posted 29 March 2024

795

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Theoretical and Computational Chemistry

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

296

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