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As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule.
Well-read students learn better: The impact of student initialization on knowledge distillation
Iulia Turc, Ming-Wei Chang, Kenton Lee, and Kristina Toutanova. 2019 · 1908
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Robert robinson lecture. retrosynthetic thinking—essentials and examples
EJ Corey. 1988 · 1988
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Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger. 1988 · 1988
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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 · 2006
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Energy-based view of retrosynthesis
Ruoxi Sun, Hanjun Dai, Li Li, Steven Kearnes, and Bo Dai. 2020 · 2007
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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 · 2009
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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 · 2011
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Adam: A method for stochastic optimization
Diederik P Kingma and Jimmy Ba. 2014 · 2014
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Rdkit: Open-source cheminformatics software
Greg Landrum et al. 2016 · 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 · 2016
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Predicting organic reaction outcomes with weisfeiler-lehman network
Wengong Jin, Connor Coley, Regina Barzilay, and Tommi Jaakkola. 2017 · 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 · 2017
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Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller. 2017 · 2017
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Machine learning in computer-aided synthesis planning
Connor W Coley, William H Green, and Klavs F Jensen. 2018 · 2018
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Modeling relational data with graph convolutional networks
Michael Schlichtkrull, Thomas N Kipf, Peter Bloem, Rianne Van Den Berg, Ivan Titov, and Max Welling. 2018 · 2018
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Planning chemical syntheses with deep neural networks and symbolic ai
Marwin HS Segler, Mike Preuss, and Mark P Waller. 2018 · 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 · 2019
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Retrosynthesis prediction with conditional graph logic network
Hanjun Dai, Chengtao Li, Connor Coley, Bo Dai, and Le Song. 2019 · 2019
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A transformer model for retrosynthesis
Pavel Karpov, Guillaume Godin, and Igor V Tetko. 2019 · 2019
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Domain-specific language model pretraining for biomedical natural language processing
The sciqa scientific question answering benchmark for scholarly knowledge
Sören Auer, Dante AC Barone, Cassiano Bartz, Eduardo G Cortes, Mohamad Yaser Jaradeh, Oliver Karras, Manolis Koubarakis, Dmitry Mouromtsev, Dmitrii Pliukhin, Daniil Radyush, et al. 2023 · 2023
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Sébastien Bubeck, Varun Chandrasekaran, Ronen Eldan, Johannes Gehrke, Eric Horvitz, Ece Kamar, Peter Lee, Yin Tat Lee, Yuanzhi Li, Scott Lundberg, et al. 2023 · 2023
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Do large language models understand chemistry? a conversation with chatgpt
Cayque Monteiro Castro Nascimento and André Silva Pimentel. 2023 · 2023
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Yu Gu, Robert Tinn, Hao Cheng, Michael Lucas, Naoto Usuyama, Xiaodong Liu, Tristan Naumann, Jianfeng Gao, and Hoifung Poon. 2020 · 2020
Cited alongside, same era.
A graph to graphs framework for retrosynthesis prediction
Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, and Jian Tang. 2020 · 2020
Cited alongside, same era.
Machine learning the ropes: principles, applications and directions in synthetic chemistry
Felix Strieth-Kalthoff, Frederik Sandfort, Marwin HS Segler, and Frank Glorius. 2020 · 2020
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Retroxpert: Decompose retrosynthesis prediction like a chemist
Chaochao Yan, Qianggang Ding, Peilin Zhao, Shuangjia Zheng, Jinyu Yang, Yang Yu, and Junzhou Huang. 2020 · 2020
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Generalization in nli: Ways (not) to go beyond simple heuristics
Prajjwal Bhargava, Aleksandr Drozd, and Anna Rogers. 2021 · 2021
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Deep retrosynthetic reaction prediction using local reactivity and global attention
Shuan Chen and Yousung Jung. 2021 · 2021
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Translation between molecules and natural language
Carl Edwards, Tuan Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, and Heng Ji. 2022 · 2022
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Heather Desaire, Aleesa E Chua, Madeline Isom, Romana Jarosova, and David Hua. 2023 · 2023
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𝒪 \mathcal{O} -gnn: incorporating ring priors into molecular modeling
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