Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies
Abstract A major goal of materials research is the discovery of novel and efficient heterogeneous catalysts for various chemical processes. In such studies, the candidate catalyst material is modeled using tens to thousands of chemical species and elementary reactions. Density Functional Theory (DFT...
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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
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Nature Portfolio
2021
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| Accès en ligne: | https://doaj.org/article/aacb8c675ade43e7b47d6c552499e479 |
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