Graph Transformation Policy Network for Chemical Reaction Prediction

22 December 2018

Papers citing "Graph Transformation Policy Network for Chemical Reaction Prediction"

34 / 34 papers shown

Title
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 42 1 0 11 Jan 2025
Learning Coarse-Grained Dynamics on Graph Yin Yu J. Harlim Daning Huang Yan Li 38 1 0 15 May 2024
LinkSAGE: Optimizing Job Matching Using Graph Neural Networks Ping Liu Haichao Wei Xiaochen Hou Jianqiang Shen Shihai He ... Liang Wu S. Veeraraghavan Alex Tsun Chen-Chen Jiang Wenjing Zhang 30 2 0 20 Feb 2024
AlignGraph: A Group of Generative Models for Graphs Kimia Shayestehfard Dana Brooks Stratis Ioannidis 21 0 0 26 Jan 2023
Graph Learning for Anomaly Analytics: Algorithms, Applications, and Challenges Jing Ren Feng Xia Azadeh Noori Hoshyar Charu C. Aggarwal 42 26 0 11 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 35 25 0 29 Nov 2022
Interpreting Unfairness in Graph Neural Networks via Training Node Attribution Yushun Dong Song Wang Jing Ma Ninghao Liu Jundong Li 44 21 0 25 Nov 2022
Comprehensive Analysis of Over-smoothing in Graph Neural Networks from Markov Chains Perspective Weichen Zhao Chenguang Wang Congying Han Tiande Guo 33 1 0 12 Nov 2022
Distributed Graph Neural Network Training: A Survey Yingxia Shao Hongzheng Li Xizhi Gu Hongbo Yin Yawen Li Xupeng Miao Wentao Zhang Bin Cui Lei Chen GNN AI4CE 11 56 0 01 Nov 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
Reinforcement learning on graphs: A survey Mingshuo Nie Dongming Chen Dongqi Wang 39 45 0 13 Apr 2022
Information Gain Propagation: a new way to Graph Active Learning with Soft Labels Wentao Zhang Yexin Wang Zhenbang You Meng Cao Ping Huang Jiulong Shan Zhi-Xin Yang Bin Cui AAML 38 19 0 02 Mar 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 34 1 0 14 Feb 2022
On Provable Benefits of Depth in Training Graph Convolutional Networks Weilin Cong M. Ramezani M. Mahdavi 27 73 0 28 Oct 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
EDITS: Modeling and Mitigating Data Bias for Graph Neural Networks Yushun Dong Ninghao Liu B. Jalaeian Jundong Li 31 117 0 11 Aug 2021
Evaluating Deep Graph Neural Networks Wentao Zhang Zeang Sheng Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Bin Cui GNN AI4CE 21 31 0 02 Aug 2021
Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity Shuangli Li Jingbo Zhou Tong Xu Liang Huang Fan Wang Haoyi Xiong Weili Huang Dejing Dou Hui Xiong MLAU 27 165 0 21 Jul 2021
Curvature Graph Neural Network Haifeng Li Jun Cao Jiawei Zhu Yu Liu Qing Zhu Guohua Wu 21 49 0 30 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 43 19 0 06 May 2021
Graph Decoupling Attention Markov Networks for Semi-supervised Graph Node Classification Jie Chen Shouzhen Chen Mingyuan Bai Jian Pu Junping Zhang Junbin Gao 39 21 0 28 Apr 2021
A Review of Graph Neural Networks and Their Applications in Power Systems Wenlong Liao B. Bak‐Jensen J. Pillai Yuelong Wang Yusen Wang GNN AI4CE 32 210 0 25 Jan 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 53 56 0 21 Dec 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 2020
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction Zhong Hao Chengqiang Lu Zheyuan Hu Hongya Wang Zhenya Huang Qi Liu Enhong Chen Cheekong Lee 27 136 0 07 Jul 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 30 142 0 27 Jun 2020
Explanation-based Weakly-supervised Learning of Visual Relations with Graph Networks Federico Baldassarre Kevin Smith Josephine Sullivan Hossein Azizpour 29 25 0 16 Jun 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 19 6 0 05 Mar 2020
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 33 5,406 0 20 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 54 1,321 0 11 Dec 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 30 719 0 06 Nov 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
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 233 1,340 0 12 Feb 2018
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 283 1,401 0 01 Dec 2016