Fetching the paper…
Reading the bibliography…
Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design.
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
Earlier work this paper cites.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
Earlier work this paper cites.
Algorithmic chemistry
Walter Fontana · 1990
Earlier work this paper cites.
Recap retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
Xiao Qing Lewell, Duncan B Judd, Stephen P Watson, and Michael M Hann · 1998
Earlier work this paper cites.
Finite-time analysis of the multiarmed bandit problem
Peter Auer, Nicolo Cesa-Bianchi, and Paul Fischer · 2002
Earlier work this paper cites.
Evolution strategies–a comprehensive introduction
Hans-Georg Beyer and Hans-Paul Schwefel · 2002
Earlier work this paper cites.
Structure and reaction based evaluation of synthetic accessibility
Krisztina Boda, Thomas Seidel, and Johann Gasteiger · 2007
Earlier work this paper cites.
The’wired’universe of organic chemistry
Bartosz A Grzybowski, Kyle JM Bishop, Bartlomiej Kowalczyk, and Christopher E Wilmer · 2009
Earlier work this paper cites.
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
Earlier work this paper cites.
The art of total synthesis through cascade reactions
KC Nicolaou and Jason S Chen · 2009
Earlier work this paper cites.
Regret analysis of stochastic and nonstochastic multi-armed bandit problems
Sébastien Bubeck, Nicolo Cesa-Bianchi, et al · 2012
Earlier work this paper cites.
Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration
Clara D Christ, Matthias Zentgraf, and Jan M Kriegl · 2012
Earlier work this paper cites.
Towards a universal smiles representation-a standard method to generate canonical smiles based on the inchi
Noel M O’Boyle · 2012
Earlier work this paper cites.
Why is tanimoto index an appropriate choice for fingerprint-based similarity calculations?
Dávid Bajusz, Anita Rácz, and Károly Héberger · 2015
Earlier work this paper cites.
Route design in the 21st century: the ic synth software tool as an idea generator for synthesis prediction
Anders Bøgevig, Hans-Jurgen Federsel, Fernando Huerta, Michael G Hutchings, Hans Kraut, Thomas Langer, Peter Low, Christoph Oppawsky, Tobias Rein, and Heinz Saller · 2015
Earlier work this paper cites.
Computer-assisted retrosynthesis based on molecular similarity
Connor W Coley, Luke Rogers, William H Green, and Klavs F Jensen · 2017
Earlier work this paper cites.
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
Earlier work this paper cites.
Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller · 2017
Earlier work this paper cites.
Scscore: synthetic complexity learned from a reaction corpus
Connor W Coley, Luke Rogers, William H Green, and Klavs F Jensen · 2018
Earlier work this paper cites.
Chematica: a story of computer code that started to think like a chemist
Bartosz A Grzybowski, Sara Szymkuć, Ewa P Gajewska, Karol Molga, Piotr Dittwald, Agnieszka Wołos, and Tomasz Klucznik · 2018
Earlier work this paper cites.
Planning chemical syntheses with deep neural networks and symbolic ai
Marwin HS Segler, Mike Preuss, and Mark P Waller · 2018
Earlier work this paper cites.
Rdchiral: An rdkit wrapper for handling stereochemistry in retrosynthetic template extraction and application
Connor W Coley, William H Green, and Klavs F Jensen · 2019
Earlier work this paper cites.
Retrosynthesis prediction with conditional graph logic network
Hanjun Dai, Chengtao Li, Connor Coley, Bo Dai, and Le Song · 2019
Earlier work this paper cites.
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
Earlier work this paper cites.
Learning retrosynthetic planning through simulated experience
John S Schreck, Connor W Coley, and Kyle JM Bishop · 2019
Earlier work this paper cites.
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
Earlier work this paper cites.
Retro*: learning retrosynthetic planning with neural guided a* search
Binghong Chen, Chengtao Li, Hanjun Dai, and Le Song · 2020
Earlier work this paper cites.
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
Cited alongside, same era.
Retrieval-augmented generation for knowledge-intensive nlp tasks
Patrick Lewis, Ethan Perez, Aleksandra Piktus, Fabio Petroni, Vladimir Karpukhin, Naman Goyal, Heinrich Küttler, Mike Lewis, Wen-tau Yih, Tim Rocktäschel, et al · 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.
A graph to graphs framework for retrosynthesis prediction
Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, and Jian Tang · 2020
Cited alongside, same era.
Deep retrosynthetic reaction prediction using local reactivity and global attention
Shuan Chen and Yousung Jung · 2021
Cited alongside, same era.
Aixin Liu, Bei Feng, Bing Xue, Bingxuan Wang, Bochao Wu, Chengda Lu, Chenggang Zhao, Chengqi Deng, Chenyu Zhang, Chong Ruan, et al · 2024
Later among the works it cites.
Augmenting large language models with chemistry tools
Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, and Philippe Schwaller · 2024
Later among the works it cites.
Comparing search algorithms on the retrosynthesis problem
Milo Roucairol and Tristan Cazenave · 2024
Later among the works it cites.
Aizynthfinder 4.0: developments based on learnings from 3 years of industrial application
Lakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, Paula Torren-Peraire, Ola Engkvist, and Samuel Genheden · 2024
Later among the works it cites.
Large language models-guided dynamic adaptation for temporal knowledge graph reasoning
Jiapu Wang, Sun Kai, Linhao Luo, Wei Wei, Yongli Hu, Alan Wee-Chung Liew, Shirui Pan, and Baocai Yin · 2024
Later among the works it cites.
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
Self-improved retrosynthetic planning
Junsu Kim, Sungsoo Ahn, Hankook Lee, and Jinwoo Shin · 2021
Cited alongside, same era.
Learning graph models for retrosynthesis prediction
Vignesh Ram Somnath, Charlotte Bunne, Connor Coley, Andreas Krause, and Regina Barzilay · 2021
Cited alongside, same era.
Retrosynthetic accessibility score (rascore)–rapid machine learned synthesizability classification from ai driven retrosynthetic planning
Amol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, Ola Engkvist, and Jean-Louis Reymond · 2021
Cited alongside, same era.
Deep learning in retrosynthesis planning: datasets, models and tools
Jingxin Dong, Mingyi Zhao, Yuansheng Liu, Yansen Su, and Xiangxiang Zeng · 2022
Cited alongside, same era.
Translation between molecules and natural language
Carl Edwards, Tuan Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, and Heng Ji · 2022
Cited alongside, same era.
Paroutes: towards a framework for benchmarking retrosynthesis route predictions
Samuel Genheden and Esben Bjerrum · 2022
Cited alongside, same era.
Improving the performance of models for one-step retrosynthesis through re-ranking
Min Htoo Lin, Zhengkai Tu, and Connor W Coley · 2022
Cited alongside, same era.
Batgpt-chem: A foundation large model for retrosynthesis prediction
Yifei Yang, Runhan Shi, Zuchao Li, Shu Jiang, Bao-Liang Lu, Yang Yang, and Hai Zhao · 2024
Later among the works it cites.
Double-ended synthesis planning with goal-constrained bidirectional search
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, and Connor Coley · 2024
Later among the works it cites.
Chemllm: A chemical large language model
Di Zhang, Wei Liu, Qian Tan, Jingdan Chen, Hang Yan, Yuliang Yan, Jiatong Li, Weiran Huang, Xiangyu Yue, Wanli Ouyang, et al · 2024
Later among the works it cites.
Efficient retrosynthetic planning with mcts exploration enhanced a* search
Dengwei Zhao, Shikui Tu, and Lei Xu · 2024
Later among the works it cites.
Mikhail Andronov, Natalia Andronova, Michael Wand, Jürgen Schmidhuber, and Djork-Arné Clevert · 2025
Closest in time.
Claude Opus 4 & Claude Sonnet 4 - System Card, 2025
Anthropic · 2025
Closest in time.
Chemical reasoning in llms unlocks steerable synthesis planning and reaction mechanism elucidation
Andres M Bran, Theo A Neukomm, Daniel P Armstrong, Zlatko Jončev, and Philippe Schwaller · 2025
Closest in time.
Gheorghe Comanici, Eric Bieber, Mike Schaekermann, Ice Pasupat, Noveen Sachdeva, Inderjit Dhillon, Marcel Blistein, Ori Ram, Dan Zhang, Evan Rosen, et al · 2025
Closest in time.
Rsgpt: a generative transformer model for retrosynthesis planning pre-trained on ten billion datapoints
Yafeng Deng, Xinda Zhao, Hanyu Sun, Yu Chen, Xiaorui Wang, Xi Xue, Liangning Li, Jianfei Song, Chang-Yu Hsieh, Tingjun Hou, et al · 2025
Closest in time.
Deepseek-r1: Incentivizing reasoning capability in llms via reinforcement learning
Daya Guo, Dejian Yang, Haowei Zhang, Junxiao Song, Ruoyu Zhang, Runxin Xu, Qihao Zhu, Shirong Ma, Peiyi Wang, Xiao Bi, et al · 2025
Closest in time.
Tango*: Constrained synthesis planning using chemically informed value functions
Zlatko Jončev, Jeff Guo, Philippe Schwaller, et al · 2025
Closest in time.
Xuan Lin, Qingrui Liu, Hongxin Xiang, Daojian Zeng, and Xiangxiang Zeng · 2025
Closest in time.
Multimodal large language models for inverse molecular design with retrosynthetic planning
Gang Liu, Michael Sun, Wojciech Matusik, Meng Jiang, and Jie Chen · 2025
Closest in time.
Automated retrosynthesis planning of macromolecules using large language models and knowledge graphs
Qinyu Ma, Yuhao Zhou, and Jianfeng Li · 2025
Closest in time.
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
Closest in time.
A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
Adrian Mirza, Nawaf Alampara, Sreekanth Kunchapu, Martiño Ríos-García, Benedict Emoekabu, Aswanth Krishnan, Tanya Gupta, Mara Schilling-Wilhelmi, Macjonathan Okereke, Anagha Aneesh, et al · 2025
Closest in time.
Deepretro: Retrosynthetic pathway discovery using iterative llm reasoning
Shreyas Vinaya Sathyanarayana, Sharanabasava D Hiremath, Rahil Shah, Rishikesh Panda, Rahul Jana, Riya Singh, Rida Irfan, Ashwin Murali, and Bharath Ramsundar · 2025
Closest in time.
Rekg-mcts: Reinforcing llm reasoning on knowledge graphs via training-free monte carlo tree search
Xiaozhuang Song, Shufei Zhang, and Tianshu Yu · 2025
Closest in time.
Qwen3-max: Just scale it, 2025
Qwen Team · 2025
Closest in time.
Askcos: Open-source, data-driven synthesis planning
Zhengkai Tu, Sourabh J Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Kevin Yu, Joonyoung F Joung, Nathan Morgan, Shih-Cheng Li, Xiaoqi Sun, et al · 2025
Closest in time.
Llm-augmented chemical synthesis and design decision programs
Haorui Wang, Jeff Guo, Lingkai Kong, Rampi Ramprasad, Philippe Schwaller, Yuanqi Du, and Chao Zhang · 2025
Closest in time.
Single-step retrosynthesis prediction via multitask graph representation learning
Peng-Cheng Zhao, Xue-Xin Wei, Qiong Wang, Qi-Hao Wang, Jia-Ning Li, Jie Shang, Cheng Lu, and Jian-Yu Shi · 2025
Closest in time.