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Updated: Jul 13, 2025

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对原子配置交互问题的深度学习方法在大型基础上设置集

Pavlo Bilous1,2, Adriana Pálffy2,3, Florian Marquardt1,4

  • 1Max Planck Institute for the Science of Light, Staudtstraße 2, 91058 Erlangen, Germany.

Physical review letters
|October 13, 2023
PubMed
概括

本研究介绍了一种深度学习方法,以有效地解决原子结构计算中的配置相互作用 (CI) 问题. 这种新的方法使用卷积神经网络来选择相关的配置,使大规模,以前难以解决的问题能够获得准确的结果.

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