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Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
Atomistic simulations have become an invaluable tool for industrial applications ranging from the optimization of protein-ligand interactions for drug discovery to the design of new materials for energy applications. Here we review recent advances in the use of machine learning (ML) methods for acce...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018928/ https://www.ncbi.nlm.nih.gov/pubmed/33034008 http://dx.doi.org/10.1007/s10822-020-00346-6 |