Retrosynthetic reaction prediction using neural sequence-to-sequence models

6 June 2017

Papers citing "Retrosynthetic reaction prediction using neural sequence-to-sequence models"

37 / 37 papers shown

Title
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 31 0 0 11 May 2025
Evaluating Effects of Augmented SELFIES for Molecular Understanding Using QK-LSTM Collin Beaudoin Swaroop Ghosh 38 0 0 29 Apr 2025
Sub-Clustering for Class Distance Recalculation in Long-Tailed Drug Classification Yujia Su Xinjie Li Lionel Z. Wang 30 0 0 07 Apr 2025
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 0 26 Jun 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 54 1 0 22 May 2024
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 24 12 0 07 Jun 2023
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer K. Zhang Vipul Mann V. Venkatasubramanian 22 7 0 04 May 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 19 12 0 31 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 27 10 0 28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 29 5 0 14 Jan 2023
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 Dinghao Wu 38 12 0 30 Sep 2022
Quantum Machine Learning for Material Synthesis and Hardware Security Collin Beaudoin Satwik Kundu R. Topaloglu Swaroop Ghosh 27 5 0 16 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 50 373 0 05 Aug 2022
Insights into Pre-training via Simpler Synthetic Tasks Yuhuai Wu Felix Li Percy Liang AIMat 26 20 0 21 Jun 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Mingli Song 29 53 0 22 Mar 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 32 3 0 01 Mar 2022
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 20 23 0 11 Dec 2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 30 90 0 19 Oct 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 27 51 0 17 Jun 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 40 19 0 06 May 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 33 261 0 18 Feb 2021
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 25 107 0 04 Nov 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 27 6 0 02 Oct 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 30 13 0 28 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 25 142 0 27 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 27 90 0 12 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 26 177 0 06 Jan 2020
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis Benson Chen T. Shen Tommi Jaakkola Regina Barzilay 18 46 0 21 Oct 2019
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy P. Schwaller Riccardo Petraglia Valerio Zullo Vishnu H. Nair Rico Häuselmann Riccardo Pisoni C. Bekas A. Iuliano Teodoro Laino 9 17 0 17 Oct 2019
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 19 20 0 31 Oct 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018
Graph2Seq: Graph to Sequence Learning with Attention-based Neural Networks Kun Xu Lingfei Wu Zhiguo Wang Yansong Feng Michael Witbrock V. Sheinin GNN 25 171 0 03 Apr 2018
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 25 600 0 28 Jan 2018
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 30 1,356 0 14 Aug 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 26 2,885 0 07 Oct 2016