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Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged.
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E. J. Corey · 1988
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
David Weininger · 1988
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The Logic of Chemical Synthesis
E.J. Corey and X.M Cheng · 1989
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Greeshma Neglur, Robert L. Grossman, and Bing Liu · 2005
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Meng-Hao Guo, Junxiong Cai, Zheng-Ning Liu, Tai-Jiang Mu, Ralph R. Martin, and Shi-Min Hu · 2012
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Extraction of chemical structures and reactions from the literature (doctoral thesis), 2012
D. M. Lowe · 2012
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Kyunghyun Cho, Bart van Merriënboer, Caglar Gulcehre, Dzmitry Bahdanau, Fethi Bougares, Holger Schwenk, and Yoshua Bengio · 2014
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Dzmitry Bahdanau, Kyunghyun Cho, and Yoshua Bengio · 2015
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Diederik P. Kingma and Jimmy Ba · 2015
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Jimmy Lei Ba, Jamie Ryan Kiros, and Geoffrey E. Hinton · 2016
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Bridging nonlinearities and stochastic regularizers with gaussian error linear units
Dan Hendrycks and Kevin Gimpel · 2016
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Rdkit: Open-source cheminformatics software, 2016
Greg Landrum · 2016
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Linking the neural machine translation and the prediction of organic chemistry reactions
Juno Nam and Jurae Kim · 2016
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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
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SMILES enumeration as data augmentation for neural network modeling of molecules
Esben Jannik Bjerrum · 2017
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Computer-assisted retrosynthesis based on molecular similarity
Connor W. Coley, Luke Rogers, William H. Green, and Klavs F. Jensen · 2017
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Predicting organic reaction outcomes with Weisfeiler-Lehman network
Wengong Jin, Connor Coley, Regina Barzilay, and Tommi Jaakkola · 2017
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OpenNMT: Open-source toolkit for neural machine translation
Guillaume Klein, Yoon Kim, Yuntian Deng, Jean Senellart, and Alexander Rush · 2017
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Retrosynthetic reaction prediction using neural sequence-to-sequence models
Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, and Vijay Pande · 2017
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin H. S. Segler and Mark P. Waller · 2017
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Attention is all you need
Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N Gomez, Ł ukasz Kaiser, and Illia Polosukhin · 2017
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Junction tree variational autoencoder for molecular graph generation
Automatic retrosynthetic route planning using template-free models
Kangjie Lin, Youjun Xu, Jianfeng Pei, and Luhua Lai · 2020
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Integrating deep neural networks and symbolic inference for organic reactivity prediction
Wesley Wei Qian, Nathan T. Russell, Claire L. W. Simons, Yunan Luo, Martin D. Burke, and Jian Peng · 2020
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Yu Rong, Yatao Bian, Tingyang Xu, Weiyang Xie, Ying WEI, Wenbing Huang, and Junzhou Huang · 2020
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A graph to graphs framework for retrosynthesis prediction
Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, and Jian Tang · 2020
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Wengong Jin, Regina Barzilay, and Tommi Jaakkola · 2018
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“Found in translation”: predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models
Philippe Schwaller, Théophile Gaudin, Dávid Lányi, Costas Bekas, and Teodoro Laino · 2018
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Petar Veličković, Guillem Cucurull, Arantxa Casanova, Adriana Romero, Pietro Liò, and Yoshua Bengio · 2018
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Kun Xu, Lingfei Wu, Zhiguo Wang, Yansong Feng, and Vadim Sheinin · 2018
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Enhancing retrosynthetic reaction prediction with deep learning using multiscale reaction classification
Javier L. Baylon, Nicholas A. Cilfone, Jeffrey R. Gulcher, and Thomas W. Chittenden · 2019
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John Bradshaw, Matt J. Kusner, Brooks Paige, Marwin H. S. Segler, and José Miguel Hernández-Lobato · 2019
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Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S. Jaakkola, William H. Green, Regina Barzilay, and Klavs F. Jensen · 2019
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Learning graph models for template-free retrosynthesis
Vignesh Ram Somnath, Charlotte Bunne, Connor W. Coley, Andreas Krause, and Regina Barzilay · 2020
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Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, and Bo Dai · 2020
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I.V. Tetko, P. Karpov, and R. Van Deursen · 2020
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Chaochao Yan, Qianggang Ding, Peilin Zhao, Shuangjia Zheng, Jinyu Yang, Yang Yu, and Junzhou Huang · 2020
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Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, and Yuedong Yang · 2020
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Non-autoregressive electron redistribution modeling for reaction prediction
Hangrui Bi, Hengyi Wang, Chence Shi, Connor Coley, Jian Tang, and Hongyu Guo · 2021
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