J Chem Inf Model - Addressing challenges of identifying geometrically diverse sets of crystalline porous materials.

Tópicos

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{ framework(1458) process(801) describ(734) }
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{ data(3963) clinic(1234) research(1004) }
{ research(1085) discuss(1038) issu(1018) }
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{ method(2212) result(1239) propos(1039) }
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{ featur(3375) classif(2383) classifi(1994) }
{ network(2748) neural(1063) input(814) }
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{ gene(2352) biolog(1181) express(1162) }
{ first(2504) two(1366) second(1323) }
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{ time(1939) patient(1703) rate(768) }
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{ cancer(2502) breast(956) screen(824) }
{ use(1733) differ(960) four(931) }
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{ process(1125) use(805) approach(778) }

Resumo

Crystalline porous materials have a variety of uses, such as for catalysis and separations. Identifying suitable materials for a given application can, in principle, be done by screening material databases. Such a screening requires automated high-throughput analysis tools that calculate topological and geometrical parameters describing pores. These descriptors can be used to compare, select, group, and classify materials. Here, we present a descriptor that captures shape and geometry characteristics of pores. Together with proposed similarity measures, it can be used to perform diversity selection on a set of porous materials. Our representations are histogram encodings of the probe-accessible fragment of the Voronoi network representing the void space of a material. We discuss and demonstrate the application of our approach on the International Zeolite Association (IZA) database of zeolite frameworks and the Deem database of hypothetical zeolites, as well as zeolitic imidazolate frameworks constructed from IZA zeolite structures. The diverse structures retrieved by our method are complementary to those expected by emphasizing diversity in existing one-dimensional descriptors, e.g., surface area, and similar to those obtainable by a (subjective) manual selection based on materials' visual representations. Our technique allows for reduction of large sets of structures and thus enables the material researcher to focus efforts on maximally dissimilar structures.

Resumo Limpo

crystallin porous materi varieti use catalysi separ identifi suitabl materi given applic can principl done screen materi databas screen requir autom highthroughput analysi tool calcul topolog geometr paramet describ pore descriptor can use compar select group classifi materi present descriptor captur shape geometri characterist pore togeth propos similar measur can use perform divers select set porous materi represent histogram encod probeaccess fragment voronoi network repres void space materi discuss demonstr applic approach intern zeolit associ iza databas zeolit framework deem databas hypothet zeolit well zeolit imidazol framework construct iza zeolit structur divers structur retriev method complementari expect emphas divers exist onedimension descriptor eg surfac area similar obtain subject manual select base materi visual represent techniqu allow reduct larg set structur thus enabl materi research focus effort maxim dissimilar structur

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