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MultiXC-QM9: Large dataset of molecular and reaction energies from multi-level quantum chemical methods
Well curated extensive datasets have helped spur intense molecular machine learning (ML) method development activities over the last few years, encouraging nonchemists to be part of the effort as well. QM9 dataset is one of the benchmark databases for small molecules with molecular energies based on...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10632468/ https://www.ncbi.nlm.nih.gov/pubmed/37938558 http://dx.doi.org/10.1038/s41597-023-02690-2 |