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Robustness of Local Predictions in Atomistic Machine Learning Models
[Image: see text] Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven simulations with a linear-sc...
| 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/PMC10688186/ https://www.ncbi.nlm.nih.gov/pubmed/37948446 http://dx.doi.org/10.1021/acs.jctc.3c00704 |