晶体学和结构科学中的机器学习。

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-03-01 Epub Date: 2024-01-26 DOI:10.1107/S2053273324000172

Simon J L Billinge, Thomas Proffen

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引用次数: 0

摘要

本文概述了以 Acta Crystallographica Sections A、B 和 D、IUCrJ 和 Journal of Synchrotron Radiation 为代表的晶体学和结构科学领域机器学习 (ML) 虚拟文集。简要介绍和描述了与人工智能和机器学习有关的一些术语和概念，并简短介绍了这些 IUCr 期刊中出现的结构科学中的机器学习的历史，以引起读者对文集其他部分的兴趣。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Machine learning in crystallography and structural science.

An overview of the virtual collection on machine learning (ML) in crystallography and structural science, as represented in Acta Crystallographica Sections A, B and D, IUCrJ and Journal of Synchrotron Radiation, is presented. Some terms and concepts related to artificial intelligence and machine learning are briefly introduced and described, and a short history of ML in structural science as it appeared in these IUCr journals is given to whet the appetite for the rest of the collection.

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.