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Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space.
Concerning one system of classification and codification of organic reactions
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Automated synthesis of peptides: Solid-phase peptide synthesis, a simple and rapid synthetic method, has now been automated
RB Merrifield · 1965
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The generation of a unique machine description for chemical structures-a technique developed at chemical abstracts service
Harry L Morgan · 1965
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Computer-assisted design of complex organic syntheses: Pathways for molecular synthesis can be devised with a computer and equipment for graphical communication
Elias James Corey and W Todd Wipke · 1969
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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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Chemistry strategies in early drug discovery: an overview of recent trends
Matteo Colombo and Ilaria Peretto · 2008
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Understanding the difficulty of training deep feedforward neural networks
Xavier Glorot and Yoshua Bengio · 2010
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Extraction of chemical structures and reactions from the literature
Daniel Mark Lowe · 2012
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Organic synthesis: the art and science of replicating the molecules of living nature and creating others like them in the laboratory
KC Nicolaou · 2014
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Adam: A method for stochastic optimization
Diederik P Kingma · 2014
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The chemical space project
Jean-Louis Reymond · 2015
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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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Computer-assisted retrosynthesis based on molecular similarity
Connor W Coley, Luke Rogers, William H Green, and Klavs F Jensen · 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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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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Opennmt: Open-source toolkit for neural machine translation
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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Smarts-a language for describing molecular patterns
Inc. Daylight Chemical Information Systems · 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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Rdchiral: An rdkit wrapper for handling stereochemistry in retrosynthetic template extraction and application
Connor W Coley, William H Green, and Klavs F Jensen · 2019
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Paroutes: towards a framework for benchmarking retrosynthesis route predictions
Samuel Genheden and Esben Bjerrum · 2022
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Retrocomposer: composing templates for template-based retrosynthesis prediction
Chaochao Yan, Peilin Zhao, Chan Lu, Yang Yu, and Junzhou Huang · 2022
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Machine intelligence for chemical reaction space
Philippe Schwaller, Alain C Vaucher, Ruben Laplaza, Charlotte Bunne, Andreas Krause, Clemence Corminboeuf, and Teodoro Laino · 2022
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Fast prediction of distances between synthetic routes with deep learning
Samuel Genheden, Ola Engkvist, and Esben Bjerrum · 2022
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Holistic chemical evaluation reveals pitfalls in reaction prediction models, 2023
Victor Sabanza Gil, Andres M. Bran, Malte Franke, Remi Schlama, Jeremy S. Luterbacher, and Philippe Schwaller · 2023
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Selection of cost-effective yet chemically diverse pathways from the networks of computer-generated retrosynthetic plans
Tomasz Badowski, Karol Molga, and Bartosz A Grzybowski · 2019
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Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, and Teodoro Laino · 2020
Cited alongside, same era.
Automatic retrosynthetic route planning using template-free models
Kangjie Lin, Youjun Xu, Jianfeng Pei, and Luhua Lai · 2020
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Aizynthfinder: a fast, robust and flexible open-source software for retrosynthetic planning
Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, and Esben Bjerrum · 2020
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Retro*: learning retrosynthetic planning with neural guided a* search
Binghong Chen, Chengtao Li, Hanjun Dai, and Le Song · 2020
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Clustering of synthetic routes using tree edit distance
Samuel Genheden, Ola Engkvist, and Esben Bjerrum · 2021
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Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, and Teodoro Laino · 2021
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Amol Thakkar and Teodoro Laino · 2024
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Models matter: The impact of single-step retrosynthesis on synthesis planning
Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arné Clevert, Mike Preuss, and Igor V Tetko · 2024
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Challenging complexity with simplicity: Rethinking the role of single-step models in computer-aided synthesis planning
Junren Li, Kangjie Lin, Jianfeng Pei, and Luhua Lai · 2024
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Site-specific template generative approach for retrosynthetic planning
Yu Shee, Haote Li, Pengpeng Zhang, Andrea M Nikolic, Wenxin Lu, H Ray Kelly, Vidhyadhar Manee, Sanil Sreekumar, Frederic G Buono, Jinhua J Song, et al · 2024
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Assessing the extrapolation capability of template-free retrosynthesis models
Shuan Chen and Yousung Jung · 2024
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Re-evaluating retrosynthesis algorithms with syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, and Marwin HS Segler · 2025
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Retrosynformer: Planning multi-step chemical synthesis routes via a decision transformer
Emma Granqvist, Rocío Mercado, and Samuel Genheden · 2025
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Directmultistep: Direct route generation for multistep retrosynthesis
Yu Shee, Anton Morgunov, Haote Li, and Victor S Batista · 2025
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Higher-level strategies for computer-aided retrosynthesis
Jihye Roh, Joonyoung F Joung, Kevin Yu, Zhengkai Tu, G Logan Bartholomew, Omar A Santiago-Reyes, Mun Hong Fong, Richmond Sarpong, Sarah E Reisman, and Connor W Coley · 2025
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