The Role of Structural Representation in the Performance of a Deep Neural Network for X-ray Spectroscopy

An important consideration when developing a deep neural network (DNN) for the prediction of molecular properties is the representation of the chemical space. Herein we explore the effect of the representation on the performance of our DNN engineered to predict Fe K-edge X-ray absorption near-edge s...

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Detalles Bibliográficos
Autores principales: Madkhali, Marwah M.M., Rankine, Conor D., Penfold, Thomas J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321082/
https://www.ncbi.nlm.nih.gov/pubmed/32545393
http://dx.doi.org/10.3390/molecules25112715

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7321082/
https://www.ncbi.nlm.nih.gov/pubmed/32545393
http://dx.doi.org/10.3390/molecules25112715

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