A tomographic interpretation of structure-property relations for materials discovery

Raul Ortega Ochoa, Alan Aspuru-Guzik, Tejs Vegge, Tonio Buonassisi

Published: 21 Apr 2025, Last Modified: 21 Apr 2025AI4X 2025 PosterEveryoneRevisionsBibTeXCC BY 4.0
Keywords: materials informatics, structure-property relationships, information theory, machine learning, materials representation, property prediction, tomographic interpretation, materials discovery
TL;DR: This study proposes an information-theoretic framework to elucidate how various material representations contribute to property prediction, thereby enhancing the understanding of structure-property relationships in materials science.
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DOI: https://doi.org/10.48550/arXiv.2501.18163
Submission Number: 286