Accelerating the Prediction of Stable Materials with Machine Learning

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Nature Computational Science

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Despite the rise in computing power, the large space of possible combinations of elements and crystal structure types makes large-scale high-throughput surveys of stable materials prohibitively expensive, especially for complex materials and materials subject to environmental conditions such as finite temperature. When physics-based computational methods and labor-intensive experiments are not feasible, machine learning (ML) methods can be a rapid and powerful alternative. Owing to a wealth of experimental and first-principles data as well as improved ML frameworks designed for materials modeling, ML is shown to be effective in predicting stability parameters and accelerating the discovery of new stable materials. In this Review, we summarize the most recent advancements in applying ML methodologies in predicting materials stability, focusing particularly on predictions of zero- and finite-temperature stability. We also highlight the need for more ML development in predictions of other thermodynamic knobs, such as pressure and surface/interfacial energy, which practically impact materials stability.


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