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Re-evaluating Retrosynthesis Algorithms with Syntheseus

30 October 2023

Papers citing "Re-evaluating Retrosynthesis Algorithms with Syntheseus"

31 / 31 papers shown

Title
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 109 4 0 26 Jun 2024
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4 Microsoft Research AI4Science Microsoft Quantum LM&MA ELM 71 116 0 13 Nov 2023
Retro-fallback: retrosynthetic planning in an uncertain world Austin Tripp Krzysztof Maziarz Sarah Lewis Marwin H. S. Segler José Miguel Hernández-Lobato 42 9 0 13 Oct 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 75 16 0 30 Aug 2023
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning Paula Torren-Peraire Alan Kai Hassen S. Genheden Jonas Verhoeven Djork-Arné Clevert Mike Preuss Igor V. Tetko 73 11 0 10 Aug 2023
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 70 12 0 07 Jun 2023
GPT-4 Technical Report OpenAI OpenAI OpenAI Josh Achiam Steven Adler Sandhini Agarwal Lama Ahmad ... Shengjia Zhao Tianhao Zheng Juntang Zhuang William Zhuk Barret Zoph LLMAG MLLM 1.4K 14,631 0 15 Mar 2023
Retrosynthetic Planning with Dual Value Networks Guoqing Liu Di Xue Shufang Xie Yingce Xia Austin Tripp Krzysztof Maziarz Marwin H. S. Segler Tao Qin Zongzhang Zhang Tie-Yan Liu OffRL 39 13 0 31 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 75 5 0 14 Jan 2023
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction Alan Kai Hassen Paula Torren-Peraire S. Genheden Jonas Verhoeven Mike Preuss Igor V. Tetko 53 9 0 12 Dec 2022
MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning Yu Wang Chao Pang Yuzhe Wang Yi Jiang Junru Jin Sirui Liang Q. Zou Leyi Wei 68 59 0 06 Oct 2022
RetroGraph: Retrosynthetic Planning with Graph Search Shufang Xie Rui Yan Penghao Han Yingce Xia Lijun Wu Chenjuan Guo Bin Yang Tao Qin 42 31 0 23 Jun 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Mingli Song 56 56 0 22 Mar 2022
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 71 17 0 12 Feb 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Chao-chao Yan P. Zhao Chan Lu Yang Yu Junzhou Huang 63 22 0 20 Dec 2021
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design Wenhao Gao Rocío Mercado Connor W. Coley 67 58 0 12 Oct 2021
Self-Improved Retrosynthetic Planning Junsup Kim SungSoo Ahn Hankook Lee Jinwoo Shin 34 27 0 09 Jun 2021
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction Philipp Seidl Philipp Renz N. Dyubankova Paulo Neves Jonas Verhoeven Marwin H. S. Segler J. Wegner Sepp Hochreiter Günter Klambauer 63 17 0 07 Apr 2021
Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz Henry Jackson-Flux Pashmina Cameron F. Sirockin Nadine Schneider N. Stiefl Marwin H. S. Segler Marc Brockschmidt AI4CE 55 73 0 05 Mar 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 90 56 0 21 Dec 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 62 107 0 04 Nov 2020
Retro: Learning Retrosynthetic Planning with Neural Guided A Search Binghong Chen Chengtao Li H. Dai Le Song 52 108 0 29 Jun 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 77 144 0 27 Jun 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 61 182 0 06 Jan 2020
Optuna: A Next-generation Hyperparameter Optimization Framework Takuya Akiba Shotaro Sano Toshihiko Yanase Takeru Ohta Masanori Koyama 663 5,808 0 25 Jul 2019
Deep Reinforcement Learning that Matters Peter Henderson Riashat Islam Philip Bachman Joelle Pineau Doina Precup David Meger OffRL 118 1,961 0 19 Sep 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 91 1,373 0 14 Aug 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 722 132,199 0 12 Jun 2017
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 L. Sloane P. Wender Vijay S. Pande 57 418 0 06 Jun 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 92 97 0 05 Jan 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 171 2,939 0 07 Oct 2016