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paper/paper.md

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@@ -42,9 +42,9 @@ and high-throughput screening of database for specific properties [@Maier2007;
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@De2017; @Hautier2019]. Unfortunately, the dimensionality of these features (as
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well as most of other descriptors used in chemical and materials informatics) is
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very high, which makes the resulting classifications, clustering or mapping very
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hard to visualize. Additional dimensionality reduction algorithms
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[@Schlkopf1998; @Ceriotti2011; @McInnes2018] can reduce the number of relevant
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dimensions to a handful, creating 2D or 3D maps of the full database.
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hard to visualize. Dimensionality reduction algorithms [@Schlkopf1998;
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@Ceriotti2011; @McInnes2018] can reduce the number of relevant dimensions to a
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handful, creating 2D or 3D maps of the full database.
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![The Qm7b database [@Montavon2013] visualized with chemiscope](screenshot.png)
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@@ -78,7 +78,7 @@ machine-learning schemes that decompose properties into atom-centred
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contributions [@Behler2007; @Bartok2010].
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![Database of chemical shieldings [@Paruzzo2018] in chemiscope demonstrating the use of a 3D plot and atomic environments highlighting](./screenshot-3d.png)
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![Database of chemical shieldings [@Paruzzo2018] in chemiscope demonstrating the use of a 3D plot and highlighting of atomic environments](./screenshot-3d.png)
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Chemiscope took strong inspiration from a previous similar graphical software,
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the interactive sketch-map visualizer [@ISV]. This previous software was used in

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