Supporting Data for "∆-Quantum machine-learning for medicinal chemistry"

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qmugs.tar.gz (Gzip, 5.941Gb)
test_data.tar.gz (Gzip, 1.314Mb)
charged_mols.tar.gz (Gzip, 706.4Kb)
compounds_larger_basis_set.txt (Text, 60.61Kb)
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Creator
Atz, Kennethcc
Isert, Clemenscc
Böcker, Markus N.A.
Jiménez-Luna, José
Schneider, Gisbertcc
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Date
2021
Type
    Software
Rights / license
Creative Commons Attribution-ShareAlike 3.0 Unported
Permanent link
https://doi.org/10.3929/ethz-b-000520329
Publisher
ETH Zurich
Organisational unit
03852 - Schneider, Gisbert / Schneider, Gisbert  
Funding
182176 - De novo molecular design by deep learning (SNF)
Notes
Further funding was received from the ETH RETHINK initiative, Boehringer Ingelheim Pharma GmbH & Co. KG, and the Scholarship Fund of the Swiss Chemical Industry.
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