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place references behind dates
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sgbaird committed Jul 7, 2022
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Expand Up @@ -46,9 +46,10 @@ diffusion models. `xtal2png` encodes and decodes crystal structures via grayscal
images (see e.g. \autoref{fig:64-bit}) by writing and reading the necessary information
for crystal reconstruction (unit cell, atomic elements, atomic coordinates) as a square
matrix of numbers, respectively. This is akin to making/reading a QR code for crystal
structures. This allows you, as a materials informatics practitioner, to get streamlined
results for new state-of-the-art image-based machine learning models applied to crystal
structure.
structures, where the `xtal2png` representation is an invertible representation. The
ability to feed these images directly into image-based pipelines allows you, as a
materials informatics practitioner, to get streamlined results for new state-of-the-art
image-based machine learning models applied to crystal structure.

![A real-size $64\times64$ pixel `xtal2png` representation of a crystal structure.\label{fig:64-bit}](figures/Zn8B8Pb4O24,volume=623,uid=bc2d.png)

Expand All @@ -64,12 +65,13 @@ informatics (chemical-formula-based predictions) was not publicly realized until
approximately two-and-a-half years later, with peer-reviewed publications dating in late
2020/ mid-2021
[@goodallPredictingMaterialsProperties2020;@wangCompositionallyRestrictedAttentionbased2021].
Another example of state-of-the-art algorithm domain transfer is refactoring image-processing models for crystal structure applications, with
introduction [@kipfSemisupervisedClassificationGraph2016], domain transfer (preprint)
[@xieCrystalGraphConvolutional2017], and peer-reviewed domain transferred
[@xieCrystalGraphConvolutional2018] publication dates of Sep 2016, Oct 2017, and Apr
2018, respectively. Here, we focus on the latter application: state-of-the-art domain
transfer from image-processing to crystal structure.
Another example of state-of-the-art algorithm domain transfer is refactoring
image-processing models for crystal structure applications, with introduction, domain
transfer (preprint), and peer-reviewed domain transferred publication dates of Sep 2016,
Oct 2017, and Apr 2018 ([@kipfSemisupervisedClassificationGraph2016],
[@xieCrystalGraphConvolutional2017], and [@xieCrystalGraphConvolutional2018]),
respectively. Here, we focus on the latter application: state-of-the-art domain transfer
from image-processing to crystal structure.

`xtal2png` is a Python package that allows you to encode/decode a crystal structure to/from a
grayscale PNG image for direct use with image-based machine learning models. Let's take
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