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Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science.
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Fast and accurate modeling of molecular atomization energies with machine learning
M Rupp, A Tkatchenko, K.-R Müller, and O. A Von Lilienfeld · 2012
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Enumeration of 166 billion organic small molecules in the chemical universe database gdb-17
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The ORCA program system
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K. T Schütt, H Glawe, F Brockherde, A Sanna, K.-R Müller, and E Gross · 2014
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Quantum chemistry structures and properties of 134 kilo molecules
R Ramakrishnan, P. O Dral, M Rupp, and O. A von Lilienfeld · 2014
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Adam: A method for stochastic optimization
D. P Kingma and J Ba · 2015
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Machine learning of accurate energy-conserving molecular force fields
S Chmiela, A Tkatchenko, H. E Sauceda, I Poltavsky, K. T Schütt, and K.-R Müller · 2017
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Prediction errors of molecular machine learning models lower than hybrid DFT error
F. A Faber, L Hutchison, B Huang, J Gilmer, S. S Schoenholz, G. E Dahl, O Vinyals, S Kearnes, P. F Riley, and O. A von Lilienfeld · 2017
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Neural message passing for quantum chemistry
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Generating focused molecule libraries for drug discovery with recurrent neural networks
M. H. S Segler, T Kogej, C Tyrchan, and M. P Waller · 2018
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Automatic chemical design using a data-driven continuous representation of molecules
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A Van Den Oord, S Dieleman, H Zen, K Simonyan, O Vinyals, A Graves, N Kalchbrenner, A Senior, and K Kavukcuoglu · 2016
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Generative recurrent networks for de novo drug design
A Gupta, A. T Müller, B. J. H Huisman, J. A Fuchs, P Schneider, and G Schneider · 2017
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Pixel recurrent neural networks
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Conditional image generation with PixelCNN decoders
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R Gómez-Bombarelli, J. N Wei, D Duvenaud, J. M Hernández-Lobato, B Sánchez-Lengeling, D Sheberla, J Aguilera-Iparraguirre, T. D Hirzel, R. P Adams, and A Aspuru-Guzik · 2018
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