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. 2016 May 3;8:24. doi: 10.1186/s13321-016-0133-7

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© Gao et al. 2016

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 7 — NCIs calculated by DFT PBE, PBE-D3 and DFT-GRNN versus benchmark values. The insets are the deviation distribution relative to the benchmark values in each calculation (training set: red; test set: blue)