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. 2022 Jun 7;13:3293. doi: 10.1038/s41467-022-30839-x

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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 images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — a The histogram and KDE of molecular weight of training molecules along with KDEs of molecular weight of molecules generated from all models. Three training molecules from each mode are shown. b–d The histogram and KDE of QED, LogP and SA scores of training molecules along with KDES of molecules generated from all models. e 2d histograms of molecular weight and SA score of training molecules and molecules generated by all models.