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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Robustness

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3 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

1,049

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1

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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

374

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Theoretical and Computational Chemistry

Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

Bienfait Isamura, Olivia Aten, Mohamadhosein Nosratjoo, Paul Popelier

Version 1 posted 27 June 2025

16

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