A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters.

Bilbrey, Jenna A; Heindel, Joseph P; Schram, Malachi; Bandyopadhyay, Pradipta; Xantheas, Sotiris S; Choudhury, Sutanay

Bilbrey, Jenna A; Heindel, Joseph P; Schram, Malachi; Bandyopadhyay, Pradipta; Xantheas, Sotiris S; Choudhury, Sutanay.

Afiliação

Bilbrey JA; Computing and Analytics Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA.
Heindel JP; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.
Schram M; Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA.
Bandyopadhyay P; School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Xantheas SS; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.
Choudhury S; Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA.

J Chem Phys ; 153(2): 024302, 2020 Jul 14.

Article em En | MEDLINE | ID: mdl-32668919

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Chem Phys Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google