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Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability.
Concerning one system of classification and codification of organic reactions
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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
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1-heterocyclylsulfonyl, 2 aminomethyl, 5- (hetero-) aryl substituted 1-h-pyrrole derivatives as acid secretion inhibitors., WO2007026916A1, 2007
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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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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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Outrageously large neural networks: The sparsely-gated mixture-of-experts layer
Noam Shazeer, Azalia Mirhoseini, Krzysztof Maziarz, Andy Davis, Quoc Le, Geoffrey Hinton, and Jeff Dean · 2017
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Novel and practical synthesis of vonoprazan fumarate
Qian-Ying Yu, Huang Zeng, Kai Yao, Jian-Qi Li, and Yu Liu · 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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Adam: A method for stochastic optimization, 2017
Diederik P. Kingma and Jimmy Ba · 2017
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Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H. S. Segler, Mike Preuss, and Mark P. Waller · 2018
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Synthetic organic chemistry driven by artificial intelligence
A. Filipa De Almeida, Rui Moreira, and Tiago Rodrigues · 2019
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Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks
Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, and Yasushi Okuno · 2019
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A Transformer Model for Retrosynthesis
Pavel Karpov, Guillaume Godin, and Igor Tetko · 2019
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Learning to make generalizable and diverse predictions for retrosynthesis, 2019
Benson Chen, Tianxiao Shen, Tommi S. Jaakkola, and Regina Barzilay · 2019
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Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space
Alpha A. Lee, Qingyi Yang, Vishnu Sresht, Peter Bolgar, Xinjun Hou, Jacquelyn L. Klug-McLeod, and Christopher R. Butler · 2019
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Depth-first proof-number search with heuristic edge cost and application to chemical synthesis planning
Akihiro Kishimoto, Beat Buesser, Bei Chen, and Adi Botea · 2019
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Crystalline forms of n-(4-(4-(cyclopropylmethyl) piperazine-1-carbonyl)phenyl)quinoline-8-sulfonamide, WO2019104134A1, 2019
Jacob P. SIZEMORE, Liting GUO, Mahmoud Mirmehrabi, and Yeqing Su · 2019
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Decoupled weight decay regularization, 2019
Ilya Loshchilov and Frank Hutter · 2019
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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Thomas J. Struble, Juan C. Alvarez, Scott P. Brown, Milan Chytil, Justin Cisar, Renee L. DesJarlais, Ola Engkvist, Scott A. Frank, Daniel R. Greve, Daniel J. Griffin, Xinjun Hou, Jeffrey W. Johannes, Constantine Kreatsoulas, Brian Lahue, Miriam Mathea, Georg Mogk, Christos A. Nicolaou, Andrew D. Palmer, Daniel J. Price, Richard I. Robinson, Sebastian Salentin, Li Xing, Tommi Jaakkola, William. H. Green, Regina Barzilay, Connor W. Coley, and Klavs F. Jensen · 2020
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Bayesian Algorithm for Retrosynthesis
Zhongliang Guo, Stephen Wu, Mitsuru Ohno, and Ryo Yoshida · 2020
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Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning
Michael E. Fortunato, Connor W. Coley, Brian C. Barnes, and Klavs F. Jensen · 2020
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Retrosynthesis prediction with conditional graph logic network, 2020
Hanjun Dai, Chengtao Li, Connor W. Coley, Bo Dai, and Le Song · 2020
Cited alongside, same era.
Retroxpert: Decompose retrosynthesis prediction like a chemist, 2020
Chaochao Yan, Qianggang Ding, Peilin Zhao, Shuangjia Zheng, Jinyu Yang, Yang Yu, and Junzhou Huang · 2020
Substructure-based neural machine translation for retrosynthetic prediction
Umit V. Ucak, Taek Kang, Junsu Ko, and Juyong Lee · 2021
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Valid, Plausible, and Diverse Retrosynthesis Using Tied Two-Way Transformers with Latent Variables
Eunji Kim, Dongseon Lee, Youngchun Kwon, Min Sik Park, and Youn-Suk Choi · 2021
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Clustering of synthetic routes using tree edit distance
Samuel Genheden, Ola Engkvist, and Esben Bjerrum · 2021
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Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks
Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin Segler, Sepp Hochreiter, and Günter Klambauer · 2022
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Chemformer: a pre-trained transformer for computational chemistry
Ross Irwin, Spyridon Dimitriadis, Jiazhen He, and Esben Jannik Bjerrum · 2022
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Cited alongside, same era.
Automatic retrosynthetic route planning using template-free models
Kangjie Lin, Youjun Xu, Jianfeng Pei, and Luhua Lai · 2020
Cited alongside, same era.
Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, and Yuedong Yang · 2020
Cited alongside, same era.
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
Igor V. Tetko, Pavel Karpov, Ruud Van Deursen, and Guillaume Godin · 2020
Cited alongside, same era.
Retro*: Learning retrosynthetic planning with neural guided A* search
Binghong Chen, Chengtao Li, Hanjun Dai, and Le Song · 2020
Cited alongside, same era.
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.
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, and Esben Jannik Bjerrum · 2020
Cited alongside, same era.
Retcl: A selection-based approach for retrosynthesis via contrastive learning, 2021
Hankook Lee, Sungsoo Ahn, Seung-Woo Seo, You Young Song, Eunho Yang, Sung-Ju Hwang, and Jinwoo Shin · 2021
Cited alongside, same era.
Root-aligned SMILES: a tight representation for chemical reaction prediction
Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Min Wu, Tingjun Hou, and Mingli Song · 2022
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Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
Umit V. Ucak, Islambek Ashyrmamatov, Junsu Ko, and Juyong Lee · 2022
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Retrograph: Retrosynthetic planning with graph search
Shufang Xie, Rui Yan, Peng Han, Yingce Xia, Lijun Wu, Chenjuan Guo, Bin Yang, and Tao Qin · 2022
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Grasp: Navigating retrosynthetic planning with goal-driven policy
Yemin Yu, Ying Wei, Kun Kuang, Zhengxing Huang, Huaxiu Yao, and Fei Wu · 2022
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PaRoutes: towards a framework for benchmarking retrosynthesis route predictions
Samuel Genheden and Esben Bjerrum · 2022
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Switch transformers: Scaling to trillion parameter models with simple and efficient sparsity
William Fedus, Barret Zoph, and Noam Shazeer · 2022
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Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks
Yu Wang, Chao Pang, Yuzhe Wang, Junru Jin, Jingjie Zhang, Xiangxiang Zeng, Ran Su, Quan Zou, and Leyi Wei · 2023
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Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing
Weihe Zhong, Ziduo Yang, and Calvin Yu-Chian Chen · 2023
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Fusionretro: molecule representation fusion via in-context learning for retrosynthetic planning
Songtao Liu, Zhengkai Tu, Minkai Xu, Zuobai Zhang, Lu Lin, Rex Ying, Jian Tang, Peilin Zhao, and Dinghao Wu · 2023
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Improve retrosynthesis planning with a molecular editing language
Jiacheng Xiong, Wei Zhang, Zunyun Fu, Jiatao Huang, Xiangtai Kong, Yitian Wang, Zhaoping Xiong, and Mingyue Zheng · 2023
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Fused-ring compound having analgesic activity, and preparation method therefor and use thereof, WO2023160004A1, 2023
Zhefeng Zhang, Aiqin Zhang, and Mouli Yang · 2023
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Gaussian error linear units (gelus), 2023
Dan Hendrycks and Kevin Gimpel · 2023
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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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Albert Q Jiang, Alexandre Sablayrolles, Antoine Roux, Arthur Mensch, Blanche Savary, Chris Bamford, Devendra Singh Chaplot, Diego de las Casas, Emma Bou Hanna, Florian Bressand, et al · 2024
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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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