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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...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8018928/ https://ncbi.nlm.nih.gov/pubmed/33034008 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00346-6 |
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