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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-06-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-021-23724-6 |