An XGBoost Algorithm Based on Molecular Structure and Molecular Specificity Parameters for Predicting Gas Adsorption
In this paper, an improved Extreme Gradient Boosting (XGBoost) algorithm based on the Graph Isomorphic Network (GIN) for predicting the adsorption performance of metal-organic frameworks (MOFs) is developed. It is shown that the graph isomorphic layer of this algorithm can directly learn the feature...
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Détails bibliographiques
| Publié dans: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - 39(2023), 19 vom: 16. Mai, Seite 6756-6766
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| Auteur principal: |
Li, Lujun
(Auteur) |
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| Autres auteurs: |
Zhao, Yiming,
Yu, Haibin,
Wang, Zhuo,
Zhao, Yongjia,
Jiang, Mingqi |
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| Format: | Article en ligne
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| Langue: | English |
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| Publié: |
2023
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| Accès à la collection: | Langmuir : the ACS journal of surfaces and colloids
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| Sujets: | Journal Article |
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