Machine learned features from density of states for accurate adsorption energy prediction
Computational catalysis would strongly benefit from general descriptors applicable for predicting adsorption energetics. Here the authors propose a machine-learning approach for adsorption energy predictions based on learning the relevant descriptors in a surface atom's density of states as par...
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| Autores principales: | , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/db4b29d6fa904989b00edcedcb18059e |
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| Sumario: | Computational catalysis would strongly benefit from general descriptors applicable for predicting adsorption energetics. Here the authors propose a machine-learning approach for adsorption energy predictions based on learning the relevant descriptors in a surface atom's density of states as part of the training. |
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