Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
Accurate theoretical evaluation of solvation free energy is challenging. Here the authors introduce a machine-learning based polarizable continuum solvation approach to improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude without additional computationa...
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| Main Authors: | , |
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| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/b437c0c0f0cc4539b1ced73dce0c8ccf |
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