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Volume 3 Issue 9, September 2021

Crystal-structure phase mapping with deep reasoning networks

In scientific discovery, researchers don’t usually have large amounts of labelled data available and must solve complex problems using prior knowledge and reasoning to make sense of data. In a paper in this issue, Di Chen et al. https://doi.org/10.1038/s42256-021-00384-1 use a deep learning model called Deep Reasoning Network (DRNet) to tackle such a complex problem in materials science; the identification of crystal phases from the noisy mixture of X-ray diffraction signals. DRNets combine deep learning with constraint reasoning based on incorporated prior knowledge, in this case thermodynamic rules that govern crystal structures.

See Di Chen et al.

Image: Ella Marushchenko and Ekaterina Zvorykina (Ella Maru Studio, Inc.). Cover design: Lauren Heslop

Editorial

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Reviews

  • The ethical use of publicly available datasets with human data for which consent has not been explicitly given needs urgent attention from researchers, funders, research institutes and publishers. A specific challenging case is research involving hacked data and this Perspective discusses whether and under what conditions it is morally and ethically justified to conduct such research.

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Research

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  • Incorporating prior knowledge in deep learning models can overcome the difficulties of supervised learning, including the need for large amounts of annotated data. An approach in this area called deep reasoning networks is applied to the complex task of mapping crystal structures from X-ray diffraction data for multi-element oxide structures, and identified 13 phases from 307 X-ray diffraction patterns in the previously unsolved Bi-Cu-V oxide system.

    • Di Chen
    • Yiwei Bai
    • Carla P. Gomes
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    • J. Göltz
    • L. Kriener
    • M. A. Petrovici
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