Perturbation Theory-Machine Learning Study of Zeolite Materials Desilication.
J Chem Inf Model
; 58(12): 2414-2419, 2018 12 24.
Article
en En
| MEDLINE
| ID: mdl-30139249
ABSTRACT
Zeolites are important materials for research and industrial applications. Mesopores are often introduced by desilication but other properties are also affected, making its optimization difficult. In this work, we demonstrate that Perturbation Theory and Machine Learning can be combined in a PTML multioutput model describing the effects of desilication. The PTML model achieves a notable accuracy ( R2 = 0.98) in the external validation and can be useful for the rational design of novel materials.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Silicio
/
Zeolitas
/
Aprendizaje Automático
Tipo de estudio:
Health_economic_evaluation
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2018
Tipo del documento:
Article
País de afiliación:
Estados Unidos