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
Graph Neural Networks in Modern AI-aided Drug DiscoveryChemical Reviews (Chem. Rev.), 2025 Odin Zhang Haitao Lin Xujun Zhang Xiaorui Wang Zhenxing Wu ... Jike Wang Kejun Ying Yu Kang Chang-Yu Hsieh Tingjun Hou GNN AI4CE 92 6 0 07 Jun 2025
Accurate and Scalable Graph Neural Networks via Message InvarianceInternational Conference on Learning Representations (ICLR), 2025 Zhihao Shi Jie Wang Zhiwei Zhuang Xize Liang Bin Li Feng Wu 317 1 0 27 Feb 2025
Electron flow matching for generative reaction mechanism prediction obeying conservation laws J. F. Joung Mun Hong Fong Nicholas Casetti Jordan P. Liles Ne S. Dassanayake Connor W. Coley 116 1 0 18 Feb 2025
Challenging reaction prediction models to generalize to novel chemistryACS Central Science (ACS Cent. Sci.), 2025 John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 171 8 0 11 Jan 2025
Training-free Heterogeneous Graph Condensation via Data Selection Yuxuan Liang Feiyu Xiong Xinyi Gao L. Yang Chong Chen Hongzhi Yin Yunhai Tong Tengjiao Wang DD 172 1 0 20 Dec 2024
IDEA: A Flexible Framework of Certified Unlearning for Graph Neural NetworksKnowledge Discovery and Data Mining (KDD), 2024 Yushun Dong Binchi Zhang Zhenyu Lei Na Zou Jundong Li MU 224 18 0 28 Jul 2024
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning Hongfei Wu Lijun Wu Lingbo Li Zhirong Liu Jia Zhang Guoqing Liu 206 3 0 26 May 2024
Learning Coarse-Grained Dynamics on Graph Yin Yu J. Harlim Daning Huang Yan Li 364 3 0 15 May 2024
A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions Pengfei Liu Jun Tao Zhixiang Ren 111 1 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 106 7 0 20 Feb 2024
GEN: A Practical Alternative to Graph Transformers for Long-Range Graph Modeling Shuo Wang Ge Cheng Yun Zhang AI4CE GNN 267 0 0 02 Jan 2024
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future ChallengesInternational Joint Conference on Artificial Intelligence (IJCAI), 2023 Ziqiao Meng Peilin Zhao Yang Yu Irwin King 179 10 0 28 Jun 2023
Automating Style Analysis and Visualization With Explainable AI -- Case Studies on Brand RecognitionDesign Automation Conference (DAC), 2023 Yu-hsuan Chen Levent Burak Kara Jonathan Cagan 218 3 0 05 Jun 2023
Doubly Stochastic Graph-based Non-autoregressive Reaction PredictionInternational Joint Conference on Artificial Intelligence (IJCAI), 2023 Ziqiao Meng Peilin Zhao Yang Yu Irwin King 108 8 0 05 Jun 2023
Task-Equivariant Graph Few-shot LearningKnowledge Discovery and Data Mining (KDD), 2023 Sungwon Kim Junseok Lee Namkyeong Lee Wonjoon Kim Seung-Deok Choi Chanyoung Park 296 11 0 30 May 2023
FairGAT: Fairness-aware Graph Attention NetworksACM Transactions on Knowledge Discovery from Data (TKDD), 2023 Öykü Deniz Köse Yanning Shen 132 12 0 26 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A SurveyIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 232 17 0 01 Mar 2023
AlignGraph: A Group of Generative Models for GraphsSDM (SDM), 2023 Kimia Shayestehfard Dana Brooks Stratis Ioannidis 155 0 0 26 Jan 2023
Graph Learning for Anomaly Analytics: Algorithms, Applications, and ChallengesACM Transactions on Intelligent Systems and Technology (ACM TIST), 2022 Jing Ren Xiwei Xu Azadeh Noori Hoshyar Charu C. Aggarwal 132 34 0 11 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular RepresentationsJournal of Chemical Information and Modeling (JCIM), 2022 Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 173 37 0 29 Nov 2022
Interpreting Unfairness in Graph Neural Networks via Training Node AttributionAAAI Conference on Artificial Intelligence (AAAI), 2022 Yushun Dong Song Wang Jing Ma Ninghao Liu Jundong Li 175 29 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 146 1 0 12 Nov 2022
Distributed Graph Neural Network Training: A SurveyACM Computing Surveys (ACM CSUR), 2022 Yingxia Shao Hongzheng Li Xizhi Gu Hongbo Yin Yawen Li Xupeng Miao Wentao Zhang Tengjiao Wang Lei Chen GNN AI4CE 350 83 0 01 Nov 2022
A General Learning Framework for Open Ad Hoc Teamwork Using Graph-based Policy LearningJournal of machine learning research (JMLR), 2022 Arrasy Rahman Ignacio Carlucho Niklas Höpner Stefano V. Albrecht 213 16 0 11 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 299 48 0 12 Sep 2022
Graph neural networks for materials science and chemistryCommunications Materials (Commun. Mater.), 2022 Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 260 563 0 05 Aug 2022
Graph-based Molecular Representation LearningInternational Joint Conference on Artificial Intelligence (IJCAI), 2022 Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh Chawla AI4CE 266 83 0 08 Jul 2022
On Structural Explanation of Bias in Graph Neural NetworksKnowledge Discovery and Data Mining (KDD), 2022 Yushun Dong Song Wang Yu Wang Hanyu Wang Jundong Li 154 34 0 24 Jun 2022
Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and ApplicationsIEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2022 Sai Munikoti D. Agarwal L. Das M. Halappanavar Balasubramaniam Natarajan GNN OffRL AI4CE 250 99 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 115 3 0 30 May 2022
Reinforcement learning on graphs: A surveyIEEE Transactions on Emerging Topics in Computational Intelligence (IEEE TETCI), 2022 Mingshuo Nie Dongming Chen Dongqi Wang 313 70 0 13 Apr 2022
Information Gain Propagation: a new way to Graph Active Learning with Soft LabelsInternational Conference on Learning Representations (ICLR), 2022 Wentao Zhang Yexin Wang Zhenbang You Meng Cao Ping Huang Jiulong Shan Zhi-Xin Yang Tengjiao Wang AAML 180 22 0 02 Mar 2022
Learning to Discover MedicinesInternational Journal of Data Science and Analysis (JDSA), 2022 T. Nguyen Thin Nguyen T. Tran 158 2 0 14 Feb 2022
Reinforcement Learning Based Query Vertex Ordering Model for Subgraph MatchingIEEE International Conference on Data Engineering (ICDE), 2022 Hanchen Wang Ying Zhang Lu Qin Wei Wang Weinan Zhang Xuemin Lin 170 25 0 25 Jan 2022
DyFormer: A Scalable Dynamic Graph Transformer with Provable Benefits on Generalization AbilitySDM (SDM), 2021 Weilin Cong Yanhong Wu Yuandong Tian Mengting Gu Yinglong Xia C. Chen Mehrdad Mahdavi AI4CE 160 15 0 19 Nov 2021
Learn Locally, Correct Globally: A Distributed Algorithm for Training Graph Neural NetworksInternational Conference on Learning Representations (ICLR), 2021 M. Ramezani Weilin Cong Mehrdad Mahdavi M. Kandemir A. Sivasubramaniam GNN 257 34 0 16 Nov 2021
On Provable Benefits of Depth in Training Graph Convolutional NetworksNeural Information Processing Systems (NeurIPS), 2021 Weilin Cong M. Ramezani M. Mahdavi 148 88 0 28 Oct 2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 147 125 0 19 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 205 7 0 10 Oct 2021
EDITS: Modeling and Mitigating Data Bias for Graph Neural NetworksThe Web Conference (WWW), 2021 Yushun Dong Ninghao Liu B. Jalaeian Jundong Li 258 156 0 11 Aug 2021
Evaluating Deep Graph Neural Networks Wentao Zhang Zeang Sheng Yuezihan Jiang Yikuan Xia Jun Gao Zhi-Xin Yang Tengjiao Wang GNN AI4CE 135 33 0 02 Aug 2021
Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding AffinityKnowledge Discovery and Data Mining (KDD), 2021 Shuangli Li Jingbo Zhou Tong Xu Liang Huang Fan Wang Haoyi Xiong Weili Huang Dejing Dou Hui Xiong MLAU 225 194 0 21 Jul 2021
Curvature Graph Neural NetworkInformation Sciences (Inf. Sci.), 2021 Haifeng Li Jun Cao Jiawei Zhu Yu Liu Qing Zhu Guohua Wu 170 59 0 30 Jun 2021
Self-Improved Retrosynthetic PlanningInternational Conference on Machine Learning (ICML), 2021 Junsup Kim SungSoo Ahn Hankook Lee Jinwoo Shin 101 35 0 09 Jun 2021
Non-Autoregressive Electron Redistribution Modeling for Reaction PredictionInternational Conference on Machine Learning (ICML), 2021 Hangrui Bi Hengyi Wang Chence Shi Connor W. Coley Jian Tang Hongyu Guo 141 22 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 198 19 0 06 May 2021
Graph Decoupling Attention Markov Networks for Semi-supervised Graph Node ClassificationIEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2021 Jie Chen Shouzhen Chen Mingyuan Bai Jian Pu Junping Zhang Junbin Gao 161 23 0 28 Apr 2021
Topological Regularization for Graph Neural Networks Augmentation Rui Song Fausto Giunchiglia Kexin Zhao Hao Xu 195 12 0 03 Apr 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical ReactivityJournal of Chemical Information and Modeling (JCIM), 2021 Mohammadamin Tavakoli Aaron Mood David Van Vranken Pierre Baldi GNN AI4CE 99 33 0 24 Mar 2021
Implementing graph neural networks with TensorFlow-Keras Patrick Reiser André Eberhard Pascal Friederich GNN 144 17 0 07 Mar 2021