landscapes Geometric landscapes for material discovery within energy–structure–function maps By feeds.rsc.org Published On :: Chem. Sci., 2020, Advance ArticleDOI: 10.1039/D0SC00049C, Edge Article Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend SmitWe introduce a representation for the geometric features of the pores of porous molecular crystals. This representation provides a good basis for supervised (predict adsorption properties) and unsupervised (polymorph classification) tasks.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
landscapes [ASAP] POLARIS: Path of Least Action Analysis on Energy Landscapes By feedproxy.google.com Published On :: Thu, 20 Feb 2020 05:00:00 GMT Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.9b01108 Full Article
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