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Systematic modification of functionality in disordered elastic networks through free energy surface tailoring
A combined machine learning–physics–based approach is explored for molecular and materials engineering. Specifically, collective variables, akin to those used in enhanced sampled simulations, are constructed using a machine learning model trained on data gathered from a single system. Through the co...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Association for the Advancement of Science
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10246901/ https://www.ncbi.nlm.nih.gov/pubmed/37285442 http://dx.doi.org/10.1126/sciadv.adf7541 |