Data and Code: Ab initio machine learning of phase space averages

Jan Weinreich
Dominik Lemm
Guido von Rudorff
Anatole von Lilienfeld

Publication date

April 2022

DOI

Abstract

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)

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Data and Code: Ab initio machine learning of phase space averages

Abstract

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Data and Code: Ab initio machine learning of phase space averages

Abstract

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