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MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning
Recent advances in machine learning technologies and their applications have led to the development of diverse structure–property relationship models for crucial chemical properties. The solvation free energy is one of them. Here, we introduce a novel ML-based solvation model, which calculates the s...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8325294/ https://www.ncbi.nlm.nih.gov/pubmed/34332634 http://dx.doi.org/10.1186/s13321-021-00533-z |