The Development of Descriptors for Solids: Teaching "Catalytic Intuition" to a Computer
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...
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Veröffentlicht in: | Angewandte Chemie International Edition 2004-10, Vol.43 (40), p.5347-5349 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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). |
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ISSN: | 1433-7851 1521-3773 |
DOI: | 10.1002/anie.200460731 |