Retrosynthesis Prediction with Conditional Graph Logic Network

6 January 2020

Papers citing "Retrosynthesis Prediction with Conditional Graph Logic Network"

28 / 78 papers shown

Title
DFG-NAS: Deep and Flexible Graph Neural Architecture Search Wentao Zhang Zheyu Lin Yu Shen Yang Li Zhi-Xin Yang Tengjiao Wang GNN AI4CE 58 5 0 17 Jun 2022
Model Degradation Hinders Deep Graph Neural Networks Wentao Zhang Zeang Sheng Ziqi Yin Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Tengjiao Wang GNN AI4CE 82 43 0 09 Jun 2022
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Zaiyun Lin Shiqiu Yin Lei Shi Wenbiao Zhou Yingsheng J. Zhang 127 8 0 19 Apr 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 89 57 0 22 Mar 2022
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery Zhaocheng Zhu Chence Shi Zuobai Zhang Shengchao Liu Minghao Xu ... Chang Ma Runcheng Liu Louis-Pascal Xhonneux Meng Qu Jian Tang OOD VLM MedIm 42 72 0 16 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 79 1 0 14 Feb 2022
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 91 17 0 12 Feb 2022
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer Yue Wan Ben Liao Chang-Yu Hsieh Shengyu Zhang 54 10 0 29 Jan 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Chao-chao Yan P. Zhao Chan Lu Yang Yu Junzhou Huang 75 22 0 20 Dec 2021
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 66 28 0 11 Dec 2021
threaTrace: Detecting and Tracing Host-based Threats in Node Level Through Provenance Graph Learning Su Wang Zhiliang Wang Tao Zhou Xia Yin Dongqi Han Han Zhang Hongbin Sun Xingang Shi Jiahai Yang 67 76 0 08 Nov 2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 80 96 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 130 94 0 08 Sep 2021
ChemiRise: a data-driven retrosynthesis engine Xiangyan Sun Ke Liu Yuquan Lin Lingjie Wu Haoming Xing ... Suocheng Tan Zekun Ni Qi Han Junqiu Wu Jie Fan GNN 16 1 0 09 Aug 2021
Evaluating Deep Graph Neural Networks Wentao Zhang Zeang Sheng Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Tengjiao Wang GNN AI4CE 73 31 0 02 Aug 2021
Bridging the Gap between Spatial and Spectral Domains: A Unified Framework for Graph Neural Networks Zhiqian Chen Fanglan Chen Lei Zhang Taoran Ji Kaiqun Fu Liang Zhao Feng Chen Lingfei Wu Charu C. Aggarwal Chang-Tien Lu 160 20 0 21 Jul 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 116 52 0 17 Jun 2021
Self-Improved Retrosynthetic Planning Junsup Kim SungSoo Ahn Hankook Lee Jinwoo Shin 44 28 0 09 Jun 2021
Accurate Learning of Graph Representations with Graph Multiset Pooling Jinheon Baek Minki Kang Sung Ju Hwang 111 177 0 23 Feb 2021
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 92 107 0 04 Nov 2020
Polymer Informatics: Current Status and Critical Next Steps Lihua Chen G. Pilania Rohit Batra T. D. Huan Chiho Kim Christopher Kuenneth R. Ramprasad AI4CE 68 184 0 01 Nov 2020
Energy-based View of Retrosynthesis Ruoxi Sun H. Dai Li Li S. Kearnes Bo Dai 87 39 0 14 Jul 2020
Neural Subgraph Matching Rex Ying Ying Zhaoyu Lou Jiaxuan You Chengtao Wen A. Canedo J. Leskovec GNN 87 93 0 06 Jul 2020
Retro: Learning Retrosynthetic Planning with Neural Guided A Search Binghong Chen Chengtao Li H. Dai Le Song 70 109 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 117 146 0 27 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 84 93 0 12 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 70 154 0 28 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 61 7 0 17 Mar 2020