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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Zero-shot Synthesis with Group-Supervised Learning Yunhao Ge Sami Abu-El-Haija Gan Xin Laurent Itti 69 37 0 14 Sep 2020
Implicit Graph Neural Networks Fangda Gu Heng Chang Wenwu Zhu Somayeh Sojoudi L. Ghaoui GNN 106 150 0 14 Sep 2020
Finite Group Equivariant Neural Networks for Games Oisín Carroll Joeran Beel 61 1 0 10 Sep 2020
Transfer Graph Neural Networks for Pandemic Forecasting G. Panagopoulos Giannis Nikolentzos Michalis Vazirgiannis 65 7 0 10 Sep 2020
The Unbalanced Gromov Wasserstein Distance: Conic Formulation and Relaxation Thibault Séjourné François-Xavier Vialard Gabriel Peyré OT 99 71 0 09 Sep 2020
Hierarchical Message-Passing Graph Neural Networks Zhiqiang Zhong Cheng-Te Li Jun Pang 94 50 0 08 Sep 2020
GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training Tianle Cai Shengjie Luo Keyulu Xu Di He Tie-Yan Liu Liwei Wang GNN 108 167 0 07 Sep 2020
Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder Caiqing Jian Xinyu Cheng Jian Zhang Lihui Wang 24 2 0 07 Sep 2020
Permutation-equivariant and Proximity-aware Graph Neural Networks with Stochastic Message Passing Ziwei Zhang Chenhao Niu Peng Cui Jian Pei Bo Zhang Wenwu Zhu 68 2 0 05 Sep 2020
Rethinking Graph Regularization for Graph Neural Networks Han Yang Kaili Ma James Cheng AI4CE 82 74 0 04 Sep 2020
Say No to the Discrimination: Learning Fair Graph Neural Networks with Limited Sensitive Attribute Information Enyan Dai Suhang Wang FaML 127 248 0 03 Sep 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 92 496 0 03 Sep 2020
Efficient, Direct, and Restricted Black-Box Graph Evasion Attacks to Any-Layer Graph Neural Networks via Influence Function Binghui Wang Tianxiang Zhou Min Lin Pan Zhou Ang Li Meng Pang H. Li Yiran Chen AAML 146 20 0 01 Sep 2020
Cross-modal Knowledge Reasoning for Knowledge-based Visual Question Answering Jiahao Yu Zihao Zhu Yujing Wang Weifeng Zhang Yue Hu Jianlong Tan 74 100 0 31 Aug 2020
Distance Encoding: Design Provably More Powerful Neural Networks for Graph Representation Learning Pan Li Yanbang Wang Hongwei Wang J. Leskovec GNN 101 12 0 31 Aug 2020
Langevin Cooling for Domain Translation Vignesh Srinivasan Klaus-Robert Muller Wojciech Samek Shinichi Nakajima 74 1 0 31 Aug 2020
Lymph Node Gross Tumor Volume Detection in Oncology Imaging via Relationship Learning Using Graph Neural Network Chun-Hung Chao Zhuotun Zhu Dazhou Guo K. Yan T. Ho ... Jing Xiao Alan Yuille Min Sun Le Lu D. Jin 69 28 0 29 Aug 2020
Efficient Robustness Certificates for Discrete Data: Sparsity-Aware Randomized Smoothing for Graphs, Images and More Aleksandar Bojchevski Johannes Klicpera Stephan Günnemann AAML 118 87 0 29 Aug 2020
CORAL: COde RepresentAtion Learning with Weakly-Supervised Transformers for Analyzing Data Analysis Ashley Ge Zhang Michael Merrill Yang Liu Jeffrey Heer Tim Althoff ViT 65 13 0 28 Aug 2020
Graph Convolutional Neural Networks with Node Transition Probability-based Message Passing and DropNode Regularization T. Do Duc Minh Nguyen Giannis Bekoulis Adrian Munteanu Nikos Deligiannis 57 38 0 28 Aug 2020
Pre-training of Graph Neural Network for Modeling Effects of Mutations on Protein-Protein Binding Affinity Xianggen Liu Yunan Luo Sen Song Jian-wei Peng 81 106 0 28 Aug 2020
Graph Neural Network Architecture Search for Molecular Property Prediction Shengli Jiang Prasanna Balaprakash GNN AI4CE 44 34 0 27 Aug 2020
Simplifying Architecture Search for Graph Neural Network Huan Zhao Lanning Wei Quanming Yao GNN AI4CE 73 53 0 26 Aug 2020
FeatGraph: A Flexible and Efficient Backend for Graph Neural Network Systems Yuwei Hu Zihao Ye Minjie Wang Jiali Yu Da Zheng Mu Li Zheng Zhang Zhiru Zhang Yida Wang GNN 114 81 0 26 Aug 2020
GraphSAIL: Graph Structure Aware Incremental Learning for Recommender Systems Yishi Xu Yingxue Zhang Wei Guo Huifeng Guo Ruiming Tang Mark Coates CLL 92 82 0 25 Aug 2020
Tree Structure-Aware Graph Representation Learning via Integrated Hierarchical Aggregation and Relational Metric Learning Ziyue Qiao Pengyang Wang Yanjie Fu Yi Du P. Wang Yuanchun Zhou 59 18 0 23 Aug 2020
Variational Autoencoder for Anti-Cancer Drug Response Prediction Hongyuan Dong Jiaqing Xie Zhi Jing Dexin Ren DRL 63 14 0 22 Aug 2020
Training Matters: Unlocking Potentials of Deeper Graph Convolutional Neural Networks Sitao Luan Mingde Zhao Xiao-Wen Chang Doina Precup GNN 68 10 0 20 Aug 2020
Parallel Extraction of Long-term Trends and Short-term Fluctuation Framework for Multivariate Time Series Forecasting Yida Huang Ziheng Duan Haoyan Xu Jie Feng Anni Ren Pengyu Song Xiaoqian Wang AI4TS 43 4 0 18 Aug 2020
Learning Graph Edit Distance by Graph Neural Networks Pau Riba Andreas Fischer Josep Lladós Alicia Fornés GNN 63 23 0 17 Aug 2020
V2VNet: Vehicle-to-Vehicle Communication for Joint Perception and Prediction Tsun-Hsuan Wang S. Manivasagam Ming Liang Binh Yang Wenyuan Zeng James Tu R. Urtasun 76 402 0 17 Aug 2020
ConsNet: Learning Consistency Graph for Zero-Shot Human-Object Interaction Detection Ye Liu Junsong Yuan Chang Wen Chen 255 83 0 14 Aug 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 82 18 0 14 Aug 2020
A community-powered search of machine learning strategy space to find NMR property prediction models Lars A. Bratholm W. Gerrard Brandon M. Anderson Shaojie Bai Sunghwan Choi ... A. Torrubia Devin Willmott C. Butts David R. Glowacki Kaggle participants 46 17 0 13 Aug 2020
LGNN: A Context-aware Line Segment Detector Quan Meng Jiakai Zhang Qiang Hu Xuming He Jingyi Yu 62 25 0 13 Aug 2020
Quaternion Graph Neural Networks Dai Quoc Nguyen T. Nguyen Dinh Q. Phung GNN 81 34 0 12 Aug 2020
Degree-Quant: Quantization-Aware Training for Graph Neural Networks Shyam A. Tailor Javier Fernandez-Marques Nicholas D. Lane GNN MQ 82 145 0 11 Aug 2020
Multivariate Relations Aggregation Learning in Social Networks Jin Xu Shuo Yu Keyi Sun Jing Ren I. Lee Shirui Pan Xiwei Xu 44 39 0 09 Aug 2020
A Technique for Determining Relevance Scores of Process Activities using Graph-based Neural Networks M. Stierle Sven Weinzierl Maximilian Harl Martin Matzner 30 17 0 07 Aug 2020
Dynamic Emotion Modeling with Learnable Graphs and Graph Inception Network A. Shirian S. Tripathi T. Guha 63 8 0 06 Aug 2020
The Emergence of Adversarial Communication in Multi-Agent Reinforcement Learning J. Blumenkamp Amanda Prorok AAML AI4CE 96 59 0 06 Aug 2020
Graph Convolution with Low-rank Learnable Local Filters Xiuyuan Cheng Zichen Miao Qiang Qiu GNN 36 0 0 04 Aug 2020
Peer-inspired Student Performance Prediction in Interactive Online Question Pools with Graph Neural Network Haotian Li Huan Wei Yong Wang Yangqiu Song Huamin Qu AI4Ed 162 32 0 04 Aug 2020
Jointly Cross- and Self-Modal Graph Attention Network for Query-Based Moment Localization Daizong Liu Xiaoye Qu Xiao-Yang Liu Jianfeng Dong Pan Zhou Zichuan Xu 92 129 0 04 Aug 2020
Structural Plan of Indoor Scenes with Personalized Preferences Xinhan Di Pengqian Yu Hong Zhu Lei Cai Qiuyan Sheng Changyu Sun 3DV 72 5 0 04 Aug 2020
Detecting Beneficial Feature Interactions for Recommender Systems Yixin Su Rui Zhang S. Erfani Zhenghua Xu 120 75 0 02 Aug 2020
Hierarchical Protein Function Prediction with Tail-GNNs Stefan Spalević Petar Velivcković Jovana Kovavcević Mladen Nikolic AI4CE 66 5 0 24 Jul 2020
A Survey on Graph Neural Networks for Knowledge Graph Completion Siddhant Arora 152 67 0 24 Jul 2020
The expressive power of kth-order invariant graph networks Floris Geerts 176 38 0 23 Jul 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni De Fabritiis Frank Noé C. Clementi AI4CE 125 162 0 22 Jul 2020