The development of descriptors for solids:: Teaching "catalytic intuition" to a computer

被引：87

作者：

Klanner, C

Farrusseng, D

Baumes, L

Lengliz, M

Mirodatos, C

Schüth, F

机构：

[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany

[2] Inst Rech Catalyse, CNRS, F-69626 Villeurbanne, France

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 40期

关键词：

combinatorial chemistry; heterogeneous catalysis; high-throughput screening; oxidation; virtual screening;

D O I：

10.1002/anie.200460731

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Virtual screening: Based on parameters which do not have to be measured, sets of attributes for solids are derived and used to predict whether a catalyst falls into one of five performance classes in propene oxidation, with a predictive power substantially exceeding the statistically expected values (see table (a confusion matrix): prediction rate indicates the correct assignment by the new method, ratio indicates the statistical expectation value).

引用

页码：5347 / 5349

页数：3

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