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Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery.
Statistical analysis of non-lattice data
Julian Besag · 1975
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Ross Kindermann · 1980
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Robert robinson lecture. retrosynthetic thinking—essentials and examples
EJ 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: multistep synthesis of complex carbogenic molecules (nobel lecture)
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Yann LeCun, Sumit Chopra, Raia Hadsell, M Ranzato, and F Huang · 2006
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A practical guide to training restricted boltzmann machines
Geoffrey E Hinton · 2012
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Sequence to sequence learning with neural networks
Ilya Sutskever, Oriol Vinyals, and Quoc V Le · 2014
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Adam: A method for stochastic optimization
Diederik P Kingma and Jimmy Ba · 2014
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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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Di He, Yingce Xia, Tao Qin, Liwei Wang, Nenghai Yu, Tie-Yan Liu, and Wei-Ying Ma · 2016
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G Landrum · 2016
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Attention is all you need
Ashish Vaswani, Noam Shazeer, Niki Parmar, Jakob Uszkoreit, Llion Jones, Aidan N Gomez, Łukasz Kaiser, and Illia Polosukhin · 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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Guillaume Klein, Yoon Kim, Yuntian Deng, Jean Senellart, and Alexander M Rush · 2017
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Planning chemical syntheses with deep neural networks and symbolic ai
Marwin HS Segler, Mike Preuss, and Mark P Waller · 2018
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Code generation as a dual task of code summarization
Bolin Wei, Ge Li, Xin Xia, Zhiyi Fu, and Zhi Jin · 2019
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Xlnet: Generalized autoregressive pretraining for language understanding
Zhilin Yang, Zihang Dai, Yiming Yang, Jaime Carbonell, Russ R Salakhutdinov, and Quoc V Le · 2019
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Bert has a mouth, and it must speak: Bert as a markov random field language model
Alex Wang and Kyunghyun Cho · 2019
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Retrosynthesis prediction with conditional graph logic network
Hanjun Dai, Chengtao Li, Connor Coley, Bo Dai, and Le Song · 2019
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Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, and Alán Aspuru-Guzik · 2019
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Jacob Devlin, Ming-Wei Chang, Kenton Lee, and Kristina Toutanova · 2018
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Deepsmiles: An adaptation of smiles for use in
Andrew Dalke · 2018
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A robotic platform for flow synthesis of organic compounds informed by ai planning
Connor W Coley, Dale A Thomas, Justin AM Lummiss, Jonathan N Jaworski, Christopher P Breen, Victor Schultz, Travis Hart, Joshua S Fishman, Luke Rogers, Hanyu Gao, et al · 2019
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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
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Predicting retrosynthetic reactions using self-corrected transformer neural networks
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, and Yuedong Yang · 2019
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Prediction of organic reaction outcomes using machine learning
Connor W Coley, Regina Barzilay, Tommi S Jaakkola, William H Green, and Klavs F Jensen
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Modelling chemical reasoning to predict and invent reactions
Marwin HS Segler and Mark P Waller
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Machine learning the ropes: principles, applications and directions in synthetic chemistry
Felix Strieth-Kalthoff, Frederik Sandfort, Marwin HS Segler, and Frank Glorius · 2020
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Ai-assisted synthesis prediction
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Bjerrum, Samuel Genheden, Tomas Bastys, Christos Kannas, Alexander Schliep, Hongming Chen, and Ola Engkvist · 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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Retroxpert: Decompose retrosynthesis prediction like a chemist
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Learning graph models for retrosynthesis prediction
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