Machine learning and data-driven methods in computational surface and interface science

Abstract Machine learning and data-driven methods have started to transform the study of surfaces and interfaces. Here, we review how data-driven methods and machine learning approaches complement simulation workflows and contribute towards tackling grand challenges in computational surface science...

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Bibliographic Details
Main Authors: Lukas Hörmann, Wojciech G. Stark, Reinhard J. Maurer
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-025-01691-6
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