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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| 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 |