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Dataset’s chemical diversity limits the generalizability of machine learning predictions
The QM9 dataset has become the golden standard for Machine Learning (ML) predictions of various chemical properties. QM9 is based on the GDB, which is a combinatorial exploration of the chemical space. ML molecular predictions have been recently published with an accuracy on par with Density Functio...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6852905/ https://www.ncbi.nlm.nih.gov/pubmed/33430991 http://dx.doi.org/10.1186/s13321-019-0391-2 |