A Deep Generative Model for Fragment-Based Molecule Generation

SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules

D. Weininger · 1988

Earlier work this paper cites.

A learning algorithm for continually running fully recurrent neural networks

R. J. Williams and D. Zipser · 1989

Earlier work this paper cites.

Finding structure in time

J. L. Elman · 1990

Earlier work this paper cites.

Fragment-Based Drug Discovery

D. A. Erlanson, R. S. McDowell, and T. O’Brien · 2004

Earlier work this paper cites.

ZINC – A Free Database of Commercially Available Compounds for Virtual Screening

J. J. Irwin and B. K. Shoichet · 2005

Earlier work this paper cites.

On the Art of Compiling and Using ’Drug-Like’ Chemical Fragment Spaces

J. Degen, C. Wegscheid-Gerlach, A. Zaliani, et al · 2008

Earlier work this paper cites.

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

P. Ertl and A. Schuffenhauer · 2009

Earlier work this paper cites.

Neural Network for Graphs: A Contextual Constructive Approach

A. Micheli · 2009

Earlier work this paper cites.

The Graph Neural Network Model

F. Scarselli, M. Gori, A. C. Tsoi, et al · 2009

Earlier work this paper cites.

Generating text with recurrent neural networks

I. Sutskever, J. Martens, and G. Hinton · 2011

Earlier work this paper cites.

Quantifying the chemical beauty of drugs

G. R. J. Bickerton, G. V. Paolini, J. Besnard, et al · 2012

Earlier work this paper cites.

Fragment Based Drug Design: From Experimental to Computational Approaches

A. Kumar, A. Voet, and K. Y. J. Zhang · 2012

Cited alongside, same era.

Learning Phrase Representations using RNN Encoder–Decoder for Statistical Machine Translation

K. Cho, B. van Merriënboer, Ç. Gülçehre, et al · 2014

Cited alongside, same era.

Generative adversarial nets

I. Goodfellow, J. Pouget-Abadie, M. Mirza, et al · 2014

Cited alongside, same era.

Auto-Encoding Variational Bayes

D. P. Kigma and M. Welling · 2014

Cited alongside, same era.

Distributed Representations of Sentences and Documents

Q. V. Le and T. Mikolov · 2014

Cited alongside, same era.

Quantum chemistry structures and properties of 134 kilo molecules

R. Ramakrishnan, P. O. Dral, M. Rupp, et al · 2014

Cited alongside, same era.

Grammar Variational Autoencoder

M. J. Kusner, B. Paige, and J. M. Hernández-Lobato · 2017

Later among the works it cites.

Syntax-directed variational autoencoder for structured data

H. Dai, Y. Tian, B. Dai, et al · 2018

Later among the works it cites.

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

R. Gómez-Bombarelli, J. N. Wei, D. Duvenaud, et al · 2018

Later among the works it cites.

Junction Tree Variational Autoencoder for Molecular Graph Generation

W. Jin, R. Barzilay, and T. S. Jakkola · 2018

Later among the works it cites.

Constrained Graph Variational Autoencoders for Molecule Design

Q. Liu, M. Allamanis, M. Brockschmidt, et al · 2018

Later among the works it cites.

NeVAE: A Deep Generative Model for Molecular Graphs

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