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Learning properties of ordered and disordered materials from multi-fidelity data

New ML approach to predict key property of materials

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Source: Chen, C., Zuo, Y., Ye, W. et al. Learning properties of ordered and disordered materials from multi-fidelity data. Nat Comput Sci 1, 46–53 (2021). https://doi.org/10.1038/s43588-020-00002-x

Abstract:

“Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties, their practical utility is limited by the scarcity of high-fidelity data. Here, we develop multi-fidelity graph networks as a universal approach to achieve accurate predictions of materials properties with small data sizes. As a proof of concept, we show that the inclusion of low-fidelity Perdew–Burke–Ernzerhof band gaps greatly enhances the resolution of latent structural features in materials graphs, leading to a 22–45% decrease in the mean absolute errors of experimental band gap predictions. We further demonstrate that learned elemental embeddings in materials graph networks provide a natural approach to model disorder in materials, addressing a fundamental gap in the computational prediction of materials properties.”

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