Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning

-Workflows for conformer generation, data set curation and classification, and illustrations of catalyst structures (PDF) -CatalySeed database (CSV) -Filtered database for ML simulations (CSV) -Descriptors and targets for ML simulations (CSV) -ROBERT reports (PDF) -Descriptors for ML predictions (CS...

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Detalles Bibliográficos
Autores: Poater, Albert, García-Abellán, Susana, Alegre-Requena, Juan V., Trzaskowski, Bartosz, Martínez, J. Pablo
Tipo de recurso: conjunto de datos
Fecha de publicación:2026
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::fc408f2be3207a8f76235a2380c4192a
Acceso en línea:http://hdl.handle.net/10261/427118
Access Level:acceso abierto
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spelling Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learningPoater, AlbertGarcía-Abellán, SusanaAlegre-Requena, Juan V.Trzaskowski, BartoszMartínez, J. Pablo-Workflows for conformer generation, data set curation and classification, and illustrations of catalyst structures (PDF) -CatalySeed database (CSV) -Filtered database for ML simulations (CSV) -Descriptors and targets for ML simulations (CSV) -ROBERT reports (PDF) -Descriptors for ML predictions (CSV) -xTB optimized geometries of conformers (XYZ)Peer reviewedAmerican Chemical SocietyConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/datasethttp://purl.org/coar/resource_type/c_ddb1application/ziphttp://hdl.handle.net/10261/427118reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésPoater, Albert; García-Abellán, Susana; Alegre-Requena, Juan V.; Trzaskowski, Bartosz; Martínez, J. Pablo. CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning. https://doi.org/10.1021/acscatal.5c06483. http://hdl.handle.net/10261/427116Síinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::fc408f2be3207a8f76235a2380c4192a2026-05-22T06:33:51Z
dc.title.none.fl_str_mv Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
title Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
spellingShingle Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
Poater, Albert
title_short Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
title_full Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
title_fullStr Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
title_full_unstemmed Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
title_sort Supporting Information: CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning
dc.creator.none.fl_str_mv Poater, Albert
García-Abellán, Susana
Alegre-Requena, Juan V.
Trzaskowski, Bartosz
Martínez, J. Pablo
author Poater, Albert
author_facet Poater, Albert
García-Abellán, Susana
Alegre-Requena, Juan V.
Trzaskowski, Bartosz
Martínez, J. Pablo
author_role author
author2 García-Abellán, Susana
Alegre-Requena, Juan V.
Trzaskowski, Bartosz
Martínez, J. Pablo
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description -Workflows for conformer generation, data set curation and classification, and illustrations of catalyst structures (PDF) -CatalySeed database (CSV) -Filtered database for ML simulations (CSV) -Descriptors and targets for ML simulations (CSV) -ROBERT reports (PDF) -Descriptors for ML predictions (CSV) -xTB optimized geometries of conformers (XYZ)
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
http://purl.org/coar/resource_type/c_ddb1
format dataset
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/427118
url http://hdl.handle.net/10261/427118
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Poater, Albert; García-Abellán, Susana; Alegre-Requena, Juan V.; Trzaskowski, Bartosz; Martínez, J. Pablo. CatalySeed: A reaction database for ruthenium-catalyzed ethenolysis of seed oils with applications in machine learning. https://doi.org/10.1021/acscatal.5c06483. http://hdl.handle.net/10261/427116
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/zip
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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