Published April 1, 2022
| Version 1
Software
Open
Data and Code: Ab initio machine learning of phase space averages
- 1. University of Vienna
Description
We provide code and data for the machine learning model discussed in the paper contained (code_archive.tar). For installation instructions please unpack the archive and read the README file. Furthermore, we provide free energies of solvation resulting from several levels of theory for each molecule in the FreeSolv database as a supplement to the Pareto front figure of the paper (solv_data.tar.gz).
Files
Files
(1.2 GB)
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md5:08d3f23a95985fa4f988114552b80b43
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1.2 GB | Download |
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md5:734351533de955b43e19de7088d2f9dd
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145.6 kB | Download |