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The prediction of organic reaction outcomes is a fundamental problem in computational chemistry.
Computer-aided organic synthesis
Matthew H Todd · 2005
Earlier work this paper cites.
No electron left behind: a rule-based expert system to predict chemical reactions and reaction mechanisms
Jonathan H Chen and Pierre Baldi · 2009
Earlier work this paper cites.
Route designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation
James Law, Zsolt Zsoldos, Aniko Simon, Darryl Reid, Yang Liu, Sing Yoong Khew, A Peter Johnson, Sarah Major, Robert A Wade, and Howard Y Ando · 2009
Earlier work this paper cites.
A collection of robust organic synthesis reactions for in silico molecule design
Markus Hartenfeller, Martin Eberle, Peter Meier, Cristina Nieto-Oberhuber, Karl-Heinz Altmann, Gisbert Schneider, Edgar Jacoby, and Steffen Renner · 2011
Earlier work this paper cites.
Learning to predict chemical reactions
Matthew A Kayala, Chloé-Agathe Azencott, Jonathan H Chen, and Pierre Baldi · 2011
Earlier work this paper cites.
Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration
Clara D Christ, Matthias Zentgraf, and Jan M Kriegl · 2012
Earlier work this paper cites.
Patent reaction extraction: downloads; https://bitbucket.org/dan2097/patent-reaction-extraction/downloads
D. M. Lowe · 2014
Cited alongside, same era.
A short review of chemical reaction database systems, computer-aided synthesis design, reaction prediction and synthetic feasibility
Wendy A Warr · 2014
Cited alongside, same era.
Convolutional networks on graphs for learning molecular fingerprints
David K Duvenaud, Dougal Maclaurin, Jorge Iparraguirre, Rafael Bombarell, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P Adams · 2015
Cited alongside, same era.
Adam: A method for stochastic optimization
Diederik P Kingma and Jimmy Lei Ba · 2015
Cited alongside, same era.
Discriminative embeddings of latent variable models for structured data
Hanjun Dai, Bo Dai, and Le Song · 2016
Cited alongside, same era.
Computer-assisted synthetic planning: The end of the beginning
Sara Szymkuc, Ewa P. Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk, and Bartosz A. Grzybowski · 2016
Later among the works it cites.
Neural networks for the prediction of organic chemistry reactions
Jennifer N Wei, David Duvenaud, and Alán Aspuru-Guzik · 2016
Later among the works it cites.
Prediction of organic reaction outcomes using machine learning
Connor W Coley, Regina Barzilay, Tommi S Jaakkola, William H Green, and Klavs F Jensen · 2017
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Neural message passing for quantum chemistry
Justin Gilmer, Samuel S Schoenholz, Patrick F Riley, Oriol Vinyals, and George E Dahl · 2017
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Deriving neural architectures from sequence and graph kernels
Tao Lei, Wengong Jin, Regina Barzilay, and Tommi Jaakkola · 2017
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Molecular graph convolutions: moving beyond fingerprints
Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, and Patrick Riley · 2016
Cited alongside, same era.
Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller · 2017
Closest in time.