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...
| Autores: | , , , , |
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| 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 |
| Sumario: | -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) |
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