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We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms.
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Merck molecular force field. iii. molecular geometries and vibrational frequencies for MMFF94
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Halgren, T. A. & Nachbar, R. B · 1996
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Smith, J. S., Isayev, O. & Roitberg, A. E · 2017
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Tkatchenko, A., DiStasio Jr., R. A., Car, R. & Scheffler, M · 2012
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Montavon, G. et al · 2013
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Ramakrishnan, R., Dral, P. O., Rupp, M. & von Lilienfeld, O. A · 2014
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Chmiela, S., Sauceda, H. E., Müller, K.-R. & Tkatchenko, A · 2018
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Mortazavi, M., Brandenburg, J. G., Maurer, R. J. & Tkatchenko, A · 2018
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Christensen, A. S., Faber, F. A. & von Lilienfeld, O. A · 2019
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von Lilienfeld, O. A., Müller, K.-R. & Tkatchenko, A · 2020
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