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Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation
Machine learning is becoming increasingly more important in the field of force field development. Never has it been more vital to have chemically accurate machine learning potentials because force fields become more sophisticated and their applications expand. In this study a method for developing c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9828508/ https://www.ncbi.nlm.nih.gov/pubmed/36165338 http://dx.doi.org/10.1002/jcc.27006 |