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3 results in Keywords: Explainability

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

309

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Materials Chemistry

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

Seongmin Kim, Joshua Schrier, Yousung Jung

Version 2 posted 09 December 2024

536

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Analytical Chemistry

A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity

Cailum M. K. Stienstra, Teun van Wieringen, Liam Hebert, Patrick Thomas, Kas J. Houthuijs, Giel Berden, Jos Oomens, Jonathan Martens, W. Scott Hopkins

Version 1 posted 10 December 2024

141

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