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Deep generative models have been successfully used to learn representations for high-dimensional discrete spaces by representing discrete objects as sequences and employing powerful sequence-based deep models.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
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Information-based objective functions for active data selection
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Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology
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Zinc- a free database of commercially available compounds for virtual screening
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Unsupervised Representation Learning with Deep Convolutional Generative Adversarial Networks
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Image style transfer using convolutional neural networks
Leon A Gatys, Alexander S Ecker, and Matthias Bethge · 2016
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Patent reaction extraction
Daniel Mark Lowe · 2014
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Ilya Sutskever, Oriol Vinyals, and Quoc V Le · 2014
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Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, David Duvenaud, Dougal Maclaurin, Martin A Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong-Gwang Ha, Tony Wu, et al
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Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, David Duvenaud, José Miguel Hernández-Lobato, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, and Alán Aspuru-Guzik
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Gabriel L. Guimaraes, Benjamin Sanchez-Lengeling, Pedro Luis Cunha Farias, and Alán Aspuru-Guzik · 2017
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Grammar Variational Autoencoder
Matt J Kusner, Brooks Paige, and José Miguel Hernández-Lobato · 2017
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