Retrosynthesis Prediction with Conditional Graph Logic Network

6 January 2020

Papers citing "Retrosynthesis Prediction with Conditional Graph Logic Network"

34 / 84 papers shown

Title
DFG-NAS: Deep and Flexible Graph Neural Architecture Search Wentao Zhang Zheyu Lin Yu Shen Yang Li Zhi-Xin Yang Bin Cui GNN AI4CE 27 5 0 17 Jun 2022
$$\mathsf{G^2Retro}$ as a Two-Step Graph Generative Models for Retrosynthesis Prediction$ $\mathsf{G^2Retro}$ as a Two-Step Graph Generative Models for Retrosynthesis Prediction Ziqi Chen Oluwatosin R. Ayinde J. Fuchs Huan Sun Xia Ning 17 25 0 10 Jun 2022
Model Degradation Hinders Deep Graph Neural Networks Wentao Zhang Zeang Sheng Ziqi Yin Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Bin Cui GNN AI4CE 21 39 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 23 8 0 19 Apr 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
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 14 70 0 16 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 32 1 0 14 Feb 2022
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 11 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 17 10 0 29 Jan 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Chao-chao Yan P. Zhao Chan Lu Yang Yu Junzhou Huang 25 20 0 20 Dec 2021
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 18 23 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 24 69 0 08 Nov 2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 22 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 39 91 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 8 1 0 09 Aug 2021
Evaluating Deep Graph Neural Networks Wentao Zhang Zeang Sheng Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Bin Cui GNN AI4CE 18 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 38 18 0 21 Jul 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
Self-Improved Retrosynthetic Planning Junsup Kim Sungsoo Ahn Hankook Lee Jinwoo Shin 8 26 0 09 Jun 2021
RetCL: A Selection-based Approach for Retrosynthesis via Contrastive Learning Hankook Lee Sungsoo Ahn Seungkil Seo Y. Song Eunho Yang Sung Ju Hwang Jinwoo Shin 11 18 0 03 May 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 G. Klambauer 30 17 0 07 Apr 2021
Accurate Learning of Graph Representations with Graph Multiset Pooling Jinheon Baek Minki Kang Sung Ju Hwang 28 172 0 23 Feb 2021
Unassisted Noise Reduction of Chemical Reaction Data Sets A. Toniato P. Schwaller Antonio Cardinale Joppe Geluykens Teodoro Laino AAML 17 23 0 02 Feb 2021
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 15 107 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 12 177 0 01 Nov 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 22 6 0 02 Oct 2020
Energy-based View of Retrosynthesis Ruoxi Sun H. Dai Li Li S. Kearnes Bo Dai 25 39 0 14 Jul 2020
Neural Subgraph Matching Rex Ying Ying Zhaoyu Lou Jiaxuan You Chengtao Wen A. Canedo J. Leskovec GNN 8 85 0 06 Jul 2020
Retro: Learning Retrosynthetic Planning with Neural Guided A Search Binghong Chen Chengtao Li H. Dai Le Song 17 105 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 11 142 0 27 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 22 90 0 12 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 14 151 0 28 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 19 7 0 17 Mar 2020
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Igor V. Tetko Pavel Karpov R. V. Deursen Guillaume Godin 14 6 0 05 Mar 2020