Novel Approach for Clustering Zeolite Crystal Structures

M. Lach-hab; S. Yang; I.I. Vaisman; E. Blaisten-Barojas

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Novel Approach for Clustering Zeolite Crystal Structures

机译：分子筛分子筛簇聚的新方法

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Informatics approaches play an increasingly important role in the design of new materials. In this work we apply unsupervised statistical learning for identifying four framework-type attractors of zeolite crystals in which several of the zeolite framework types are grouped together. Zeolites belonging to these super-classes manifest important topological, chemical and physical similarities. The zeolites form clusters located around four core framework types: LTA, FAU, MFI and the combination of EDI, HEU, LTL and LAU. Clustering is performed in a 9-dimensional space of attributes that reflect topological, chemical and physical properties for each individual zeolite crystalline structure. The implemented machine learning approach relies on hierarchical top-down clustering approach and the expectation maximization method.

机译：信息学方法在新材料的设计中起着越来越重要的作用。在这项工作中，我们采用无监督的统计学习方法来确定四种沸石骨架类型的沸石晶体吸引子，其中几种沸石骨架类型组合在一起。属于这些超类的沸石表现出重要的拓扑，化学和物理相似性。沸石形成围绕四个核心框架类型的簇：LTA，FAU，MFI以及EDI，HEU，LTL和LAU的组合。在9维空间的属性中执行聚类，这些属性反映了每个单独的沸石晶体结构的拓扑，化学和物理特性。实施的机器学习方法依赖于分层自上而下的聚类方法和期望最大化方法。

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《Molecular informatics》 |2010年第4期|共5页
作者
M. Lach-hab; S. Yang; I.I. Vaisman; E. Blaisten-Barojas;
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正文语种 eng
中图分类普通生物学;
关键词
Zeolites; Framework type; Clustering; Crystal structure; Unsupervised learning; Computational chemistry;

机译：沸石;骨架类型;聚类;晶体结构;无监督学习;计算化学;

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专利

1. Novel Approach for Clustering Zeolite Crystal Structures [J] . M. Lach-hab, S. Yang, I.I. Vaisman, Molecular informatics . 2010,第4期

机译：分子筛分子筛簇聚的新方法
2. Combinatorial-topological modeling of the cluster self-assembly of crystal structures of zeolites of the GME, AFX, AFT, and ISC-2 family [J] . Shevchenko V. Ya., Blatov V. A., Ilyushin G. D. Glass Physics and Chemistry: A Journal on the Structural, Physical, and Chemical Properties and Nature of Inorganic Glasses and Glass-Forming Melts . 2015,第5期

机译：GME，AFX，AFT和ISC-2族沸石晶体结构的簇自组装的组合拓扑结构建模
3. Cluster Self-Organization of Germanate Systems: Suprapolyhedral Precursor Nanoclusters and Self-Assembly of CAN-Na_8(Al_6Ge_6O_(24))Ge(OH)_6(H_2O)_2 and CAN-Cs_2Na_6(Al_6Ge_6O_(24))Ge(OH)_6) Zeolite Crystal Structures [J] . G. D. Ilyushin, V. A. Blatov, L. N. Demyanets Russian Journal of Inorganic Chemistry . 2011,第10期

机译：Germanate系统的集群自组织：超多面体前体纳米簇和CAN-Na_8（Al_6Ge_6O_（24））Ge（OH）_6（H_2O）_2和CAN-Cs_2Na_6（Al_6Ge_6O_（24））Ge（OH）_6的自组装沸石晶体结构
4. Crystal Structure and Magnetic Properties of Rubidium Clusters in Zeolite LTA [C] . T. Ikeda, T. Kodaira IZC;International zeolite conference . 2001

机译：沸石LTA中Cluster团簇的晶体结构和磁性
5. Dynamic Structures of Iodine Molecules Accommodated in Nanopores of Zeolite Crystals. [D] . Hu, Juanmei. 2012

机译：沸石晶体纳米孔中碘分子的动态结构。
6. Offretite Zeolite Single Crystals Synthesized by Amphiphile-Templating Approach [O] . Eng-Poh Ng, Nur Hidayahni Ahmad, Fitri Khoerunnisa, 2021

机译：由两亲模板方法合成的沸石单晶
7. Crystal Structure of Anhydrous NH4+-Exchanged Zeolite X Partially Reacted with HgCl2Vapor. Cationic Chloromercuric Clusters, Regular Octahedral Hg(II), and Regular Trigonal Hg(II) [O] . Shenyan Zhen, Karl Seff 2001

机译：无水NH4 + -Exchanged沸石X的晶体结构部分与HgCl 2反应。阳离子氯粥簇，规则八面体Hg（II）和常规Trigonal Hg（ii）

Novel Approach for Clustering Zeolite Crystal Structures

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