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. 2021 Jan 4;12:88. doi: 10.1038/s41467-020-20342-6

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 1 — The site-projected DOS of a surface atom serves as the input (light blue) which goes through a series of convolutional layers (green), followed by fully connected layers (red) and a final output layer. For additional atoms, the same convolutional layers are used with shared weights before being merged with the fully connected layers.