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Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems
[Image: see text] Although machine learning potentials have recently had a substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio simulation that covers all the relevant geo...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569056/ https://www.ncbi.nlm.nih.gov/pubmed/37747971 http://dx.doi.org/10.1021/acs.jctc.3c00391 |