A Graph to Graphs Framework for Retrosynthesis Prediction

28 March 2020

Jian Tang

Papers citing "A Graph to Graphs Framework for Retrosynthesis Prediction"

22 / 22 papers shown

Title
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 95 0 0 21 Jan 2025
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 46 1 0 22 May 2024
Retrosynthesis Prediction via Search in (Hyper) Graph Zixun Lan Binjie Hong Jiajun Zhu Zuo Zeng Zhenfu Liu Limin Yu Fei Ma 37 0 0 09 Feb 2024
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 16 7 0 08 Dec 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 21 1 0 11 Oct 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 16 10 0 10 Aug 2023
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 22 12 0 07 Jun 2023
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing Zhangyang Gao Xingran Chen Cheng Tan Stan Z. Li 19 1 0 20 May 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 14 8 0 16 Feb 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 19 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 24 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 33 12 0 30 Sep 2022
Quantum Machine Learning for Material Synthesis and Hardware Security Collin Beaudoin Satwik Kundu R. Topaloglu Swaroop Ghosh 25 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 32 368 0 05 Aug 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 21 52 0 22 Mar 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 22 1 0 14 Feb 2022
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 14 90 0 19 Oct 2021
Local Augmentation for Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lanqing Li Tingyang Xu Yu Rong P. Zhao Junzhou Huang Dinghao Wu 34 91 0 08 Sep 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 23 78 0 15 May 2021
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 4 106 0 04 Nov 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 12 90 0 12 Jun 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 885 0 07 Jun 2018