Fetching the paper…
Reading the bibliography…
Retrosynthesis is the process of recursively decomposing target molecules into available building blocks.
General methods for the construction of complex molecules
Elias James Corey · 1967
Earlier work this paper cites.
Computer-assisted design of complex organic syntheses
Elias James Corey and W Todd Wipke · 1969
Earlier work this paper cites.
Lhasa—logic and heuristics applied to synthetic analysis
David A Pensak and Elias James Corey · 1977
Earlier work this paper cites.
The logic of chemical synthesis: multistep synthesis of complex carbogenic molecules (nobel lecture)
Elias James Corey · 1991
Earlier work this paper cites.
Word reordering and a dynamic programming beam search algorithm for statistical machine translation
Christoph Tillmann and Hermann Ney · 2003
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.
Rewiring chemistry: Algorithmic discovery and experimental validation of one-pot reactions in the network of organic chemistry
Chris M Gothard, Siowling Soh, Nosheen A Gothard, Bartlomiej Kowalczyk, Yanhu Wei, Bilge Baytekin, and Bartosz A Grzybowski · 2012
Earlier work this paper cites.
Extraction of chemical structures and reactions from the literature
Daniel Mark Lowe · 2012
Earlier work this paper cites.
Neural machine translation by jointly learning to align and translate
Dzmitry Bahdanau, Kyunghyun Cho, and Yoshua Bengio · 2014
Earlier work this paper cites.
Adam: A method for stochastic optimization
Diederik P Kingma and Jimmy Ba · 2014
Earlier work this paper cites.
Route design in the 21st century: The icsynth software tool as an idea generator for synthesis prediction
Anders Bogevig, Hans-Jurgen Federsel, Fernando Huerta, Michael G Hutchings, Hans Kraut, Thomas Langer, Peter Low, Christoph Oppawsky, Tobias Rein, and Heinz Saller · 2015
Earlier work this paper cites.
What’s what: The (nearly) definitive guide to reaction role assignment
Nadine Schneider, Nikolaus Stiefl, and Gregory A Landrum · 2016
Earlier work this paper cites.
Computer-assisted synthetic planning: The end of the beginning
Sara Szymkuć, Ewa P Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk, and Bartosz A Grzybowski · 2016
Cited alongside, same era.
Computer-assisted retrosynthesis based on molecular similarity
Connor W Coley, Luke Rogers, William H Green, and Klavs F Jensen · 2017
Cited alongside, same era.
Neural message passing for quantum chemistry
Justin Gilmer, Samuel S Schoenholz, Patrick F Riley, Oriol Vinyals, and George E Dahl · 2017
Cited alongside, same era.
Predicting organic reaction outcomes with weisfeiler-lehman network
Wengong Jin, Connor Coley, Regina Barzilay, and Tommi Jaakkola · 2017
Cited alongside, same era.
OpenNMT: Open-source toolkit for neural machine translation
Guillaume Klein, Yoon Kim, Yuntian Deng, Jean Senellart, and Alexander M. Rush · 2017
Cited alongside, same era.
Retrosynthetic reaction prediction using neural sequence-to-sequence models
“found in translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Philippe Schwaller, Theophile Gaudin, David Lanyi, Costas Bekas, and Teodoro Laino · 2018
Later among the works it cites.
Planning chemical syntheses with deep neural networks and symbolic ai
Marwin HS Segler, Mike Preuss, and Mark P Waller · 2018
Later among the works it cites.
Graph Attention Networks
Petar Veličković, Guillem Cucurull, Arantxa Casanova, Adriana Romero, Pietro Liò, and Yoshua Bengio · 2018
Later among the works it cites.
Rdchiral: An rdkit wrapper for handling stereochemistry in retrosynthetic template extraction and application
Connor W Coley, William H Green, and Klavs F Jensen · 2019
Later among the works it cites.
Retrosynthesis prediction with conditional graph logic network
Hanjun Dai, Chengtao Li, Connor Coley, Bo Dai, and Le Song · 2019
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, and Vijay Pande · 2017
Cited alongside, same era.
Modelling chemical reasoning to predict and invent reactions
Marwin HS Segler and Mark P Waller · 2017
Cited alongside, same era.
Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller · 2017
Cited alongside, same era.
Attention is all you need
Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N Gomez, Łukasz Kaiser, and Illia Polosukhin · 2017
Cited alongside, same era.
A generative model for electron paths
John Bradshaw, Matt J Kusner, Brooks Paige, Marwin HS Segler, and José Miguel Hernández-Lobato · 2018
Cited alongside, same era.
Efficient syntheses of diverse, medicinally relevant targets planned by computer and executed in the laboratory
Tomasz Klucznik, Barbara Mikulak-Klucznik, Michael P McCormack, Heather Lima, Sara Szymkuć, Manishabrata Bhowmick, Karol Molga, Yubai Zhou, Lindsey Rickershauser, Ewa P Gajewska, et al · 2018
Cited alongside, same era.
Chemical reactions from us patents (1976-sep2016), 2018
Daniel Lowe · 2018
Cited alongside, same era.
Molecular transformer: A model for uncertainty-calibrated chemical reaction prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Christopher A Hunter, Costas Bekas, and Alpha A Lee · 2019
Later among the works it cites.
Deep graph library: Towards efficient and scalable deep learning on graphs
Minjie Wang, Lingfan Yu, Da Zheng, Quan Gan, Yu Gai, Zihao Ye, Mufei Li, Jinjing Zhou, Qi Huang, Chao Ma, et al · 2019
Later among the works it cites.
Analyzing learned molecular representations for property prediction
Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, et al · 2019
Later among the works it cites.
Automatic retrosynthetic route planning using template-free models
Kangjie Lin, Youjun Xu, Jianfeng Pei, and Luhua Lai · 2020
Closest in time.
A graph to graphs framework for retrosynthesis prediction
Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, and Jian Tang · 2020
Closest in time.
Predicting retrosynthetic reactions using self-corrected transformer neural networks
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, and Yuedong Yang · 2020
Closest in time.