SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potentials relevant to simulating drug-like small molecu...

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Detalles Bibliográficos
Autores principales: Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9813265/
https://www.ncbi.nlm.nih.gov/pubmed/36599873
http://dx.doi.org/10.1038/s41597-022-01882-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9813265/
https://www.ncbi.nlm.nih.gov/pubmed/36599873
http://dx.doi.org/10.1038/s41597-022-01882-6

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