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Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information
dc.contributor.author | Marques, Esteban | |
dc.contributor.author | de Gendt, Stefan | |
dc.contributor.author | Pourtois, Geoffrey | |
dc.contributor.author | van Setten, Michiel J. | |
dc.date.accessioned | 2023-03-27T03:48:55Z | |
dc.date.available | 2023-03-27T03:48:55Z | |
dc.date.issued | 2023-MAR 2 | |
dc.identifier.issn | 1549-9596 | |
dc.identifier.other | WOS:000944471600001 | |
dc.identifier.uri | https://imec-publications.be/handle/20.500.12860/41389 | |
dc.source | WOS | |
dc.title | Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information | |
dc.type | Journal article | |
dc.type | Journal article (pre-print) | |
dc.contributor.imecauthor | Marques, Esteban | |
dc.contributor.imecauthor | de Gendt, Stefan | |
dc.contributor.imecauthor | Pourtois, Geoffrey | |
dc.contributor.imecauthor | van Setten, Michiel J. | |
dc.contributor.orcidimec | De Gendt, Stefan::0000-0003-3775-3578 | |
dc.contributor.orcidimec | Pourtois, Geoffrey::0000-0003-2597-8534 | |
dc.identifier.doi | 10.1021/acs.jcim.2c01502 | |
dc.source.numberofpages | 8 | |
dc.source.peerreview | yes | |
dc.source.journal | JOURNAL OF CHEMICAL INFORMATION AND MODELING | |
dc.identifier.pmid | MEDLINE:36864757 | |
imec.availability | Under review |
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