Graph Transformation Policy Network for Chemical Reaction Prediction

22 December 2018

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

50 / 69 papers shown

Title
Accurate and Scalable Graph Neural Networks via Message Invariance Zhihao Shi Jie Wang Zhiwei Zhuang Xize Liang Bin Li Feng Wu 54 1 0 27 Feb 2025
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 44 1 0 11 Jan 2025
IDEA: A Flexible Framework of Certified Unlearning for Graph Neural Networks Yushun Dong Binchi Zhang Zhenyu Lei Na Zou Jundong Li MU 80 7 0 28 Jul 2024
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning Hongfei Wu Lijun Wu Guoqing Liu Zhirong Liu Bin Shao Zun Wang 45 1 0 26 May 2024
Learning Coarse-Grained Dynamics on Graph Yin Yu J. Harlim Daning Huang Yan Li 38 1 0 15 May 2024
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions Pengfei Liu Jun Tao Zhixiang Ren 22 0 0 15 Apr 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
Graph Elimination Networks Shuo Wang Ge Cheng Yun Zhang AI4CE GNN 28 0 0 02 Jan 2024
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges Ziqiao Meng Peilin Zhao Yang Yu Irwin King 42 9 0 28 Jun 2023
Automating Style Analysis and Visualization With Explainable AI -- Case Studies on Brand Recognition Yu-Hsuan Chen L. Kara Jonathan Cagan 36 3 0 05 Jun 2023
Doubly Stochastic Graph-based Non-autoregressive Reaction Prediction Ziqiao Meng Peilin Zhao Yang Yu Irwin King 44 7 0 05 Jun 2023
Task-Equivariant Graph Few-shot Learning Sungwon Kim Junseok Lee Namkyeong Lee Wonjoon Kim Seung-Deok Choi Chanyoung Park 32 6 0 30 May 2023
FairGAT: Fairness-aware Graph Attention Networks Öykü Deniz Köse Yanning Shen 14 9 0 26 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 71 10 0 01 Mar 2023
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
A General Learning Framework for Open Ad Hoc Teamwork Using Graph-based Policy Learning Arrasy Rahman Ignacio Carlucho Niklas Höpner Stefano V. Albrecht 48 8 0 11 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 50 20 0 12 Sep 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 52 374 0 05 Aug 2022
Graph-based Molecular Representation Learning Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh V. Chawla AI4CE 27 60 0 08 Jul 2022
On Structural Explanation of Bias in Graph Neural Networks Yushun Dong Song Wang Yu-Chiang Frank Wang Tyler Derr Jundong Li 42 23 0 24 Jun 2022
Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications Sai Munikoti D. Agarwal L. Das M. Halappanavar Balasubramaniam Natarajan GNN OffRL AI4CE 35 59 0 16 Jun 2022
Universal Deep GNNs: Rethinking Residual Connection in GNNs from a Path Decomposition Perspective for Preventing the Over-smoothing Jie Chen Weiqi Liu Zhizhong Huang Junbin Gao Junping Zhang Jian Pu 32 3 0 30 May 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
Reinforcement Learning Based Query Vertex Ordering Model for Subgraph Matching Hanchen Wang Ying Zhang Lu Qin Wei Wang Wenbo Zhang Xuemin Lin 27 18 0 25 Jan 2022
DyFormer: A Scalable Dynamic Graph Transformer with Provable Benefits on Generalization Ability Weilin Cong Yanhong Wu Yuandong Tian Mengting Gu Yinglong Xia C. Chen Mehrdad Mahdavi AI4CE 25 8 0 19 Nov 2021
Learn Locally, Correct Globally: A Distributed Algorithm for Training Graph Neural Networks M. Ramezani Weilin Cong Mehrdad Mahdavi M. Kandemir A. Sivasubramaniam GNN 20 32 0 16 Nov 2021
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
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 45 5 0 10 Oct 2021
EDITS: Modeling and Mitigating Data Bias for Graph Neural Networks Yushun Dong Ninghao Liu B. Jalaeian Jundong Li 31 118 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 23 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
Self-Improved Retrosynthetic Planning Junsup Kim Sungsoo Ahn Hankook Lee Jinwoo Shin 18 26 0 09 Jun 2021
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction Hangrui Bi Hengyi Wang Chence Shi Connor W. Coley Jian Tang Hongyu Guo 16 19 0 08 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
Topological Regularization for Graph Neural Networks Augmentation Rui Song Fausto Giunchiglia Kexin Zhao Hao Xu 16 11 0 03 Apr 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity Mohammadamin Tavakoli Aaron Mood David Van Vranken Pierre Baldi GNN AI4CE 23 28 0 24 Mar 2021
Implementing graph neural networks with TensorFlow-Keras Patrick Reiser André Eberhard Pascal Friederich GNN 19 15 0 07 Mar 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 35 210 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 56 56 0 21 Dec 2020
Non-autoregressive electron flow generation for reaction prediction Hangrui Bi Hengyi Wang Chence Shi Jian Tang 16 0 0 16 Dec 2020