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Deep generative models have recently been applied to molecule design.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
Earlier work this paper cites.
Elements of information theory (2. ed.)
Thomas M. Cover and Joy A. Thomas · 2006
Earlier work this paper cites.
Zinc: a free tool to discover chemistry for biology
John J Irwin, Teague Sterling, Michael M Mysinger, Erin S Bolstad, and Ryan G Coleman · 2012
Earlier work this paper cites.
Auto-encoding variational bayes
Diederik P. Kingma and Max Welling · 2014
Earlier work this paper cites.
Grammar variational autoencoder
Matt J Kusner, Brooks Paige, and José Miguel Hernández-Lobato · 2017
Earlier work this paper cites.
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018
Cited alongside, same era.
Constrained graph variational autoencoders for molecule design
Qi Liu, Miltiadis Allamanis, Marc Brockschmidt, and Alexander Gaunt · 2018
Cited alongside, same era.
Graphvae: Towards generation of small graphs using variational autoencoders
Martin Simonovsky and Nikos Komodakis · 2018
Cited alongside, same era.
Graph convolutional policy network for goal-directed molecular graph generation
Jiaxuan You, Bowen Liu, Zhitao Ying, Vijay Pande, and Jure Leskovec · 2018
Cited alongside, same era.
Nevae: A deep generative model for molecular graphs
Bidisha Samanta, DE Abir, Gourhari Jana, Pratim Kumar Chattaraj, Niloy Ganguly, and Manuel Gomez Rodriguez · 2019
Later among the works it cites.
Learning latent space energy-based prior model
Bo Pang, Tian Han, Erik Nijkamp, Song-Chun Zhu, and Ying Nian Wu · 2020
Closest in time.
A deep generative model for fragment-based molecule generation
Marco Podda, Davide Bacciu, and Alessio Micheli · 2020
Closest in time.
Graphaf: a flow-based autoregressive model for molecular graph generation
Chence Shi, Minkai Xu, Zhaocheng Zhu, Weinan Zhang, Ming Zhang, and Jian Tang · 2020
Closest in time.
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