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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
Long Range Graph Benchmark Vijay Prakash Dwivedi Ladislav Rampášek Mikhail Galkin Alipanah Parviz Guy Wolf Anh Tuan Luu Dominique Beaini 126 219 0 16 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings Hanchen Wang Jean Kaddour Shengchao Liu Jian Tang Joan Lasenby Qi Liu 121 23 0 16 Jun 2022
Condensing Graphs via One-Step Gradient Matching Wei Jin Xianfeng Tang Haoming Jiang Zheng Li Danqing Zhang Jiliang Tang Bin Ying DD 96 111 0 15 Jun 2022
Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective Wei Jin Xiaorui Liu Yao Ma Charu C. Aggarwal Jiliang Tang 81 45 0 15 Jun 2022
Taxonomy of Benchmarks in Graph Representation Learning Renming Liu Semih Cantürk Frederik Wenkel Sarah McGuire Devin Kreuzer ... Michael Perlmutter Bastian Rieck M. Hirn Guy Wolf Ladislav Rampášek OOD 96 15 0 15 Jun 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 99 507 0 15 Jun 2022
How GNNs Facilitate CNNs in Mining Geometric Information from Large-Scale Medical Images Yiqing Shen Bingxin Zhou Xinye Xiong Ruitian Gao Yu Guang Wang GNN MedIm 76 6 0 15 Jun 2022
Automating the resolution of flight conflicts: Deep reinforcement learning in service of air traffic controllers G. Vouros G. Papadopoulos Alevizos Bastas José Manuel Cordero Garcia Ruben Rodrigez Rodrigez 18 3 0 15 Jun 2022
DiffWire: Inductive Graph Rewiring via the Lovász Bound Adrián Arnaiz-Rodríguez Ahmed Begga Francisco Escolano Nuria Oliver 91 67 0 15 Jun 2022
GraphFM: Improving Large-Scale GNN Training via Feature Momentum Haiyang Yu Limei Wang Bokun Wang Meng Liu Tianbao Yang Shuiwang Ji GNN AI4CE 83 39 0 14 Jun 2022
Exploring Representation of Horn Clauses using GNNs (Extended Technical Report) Chencheng Liang P. Rümmer Marc Brockschmidt 72 1 0 14 Jun 2022
Universally Expressive Communication in Multi-Agent Reinforcement Learning Matthew Morris Thomas D. Barrett Arnu Pretorius 86 4 0 14 Jun 2022
SmartGD: A GAN-Based Graph Drawing Framework for Diverse Aesthetic Goals Xiaoqi Wang Kevin Yen Yifan Hu Hang Shen 70 5 0 13 Jun 2022
Evaluating Graph Generative Models with Contrastively Learned Features Hamed Shirzad Kaveh Hassani Danica J. Sutherland 86 7 0 13 Jun 2022
tBDFS: Temporal Graph Neural Network Leveraging DFS Uriel Singer Haggai Roitman Ido Guy Kira Radinsky AI4CE 66 0 0 12 Jun 2022
Optimal Solutions for Joint Beamforming and Antenna Selection: From Branch and Bound to Graph Neural Imitation Learning S. Shrestha Xiao Fu Mingyi Hong 46 14 0 11 Jun 2022
Soft-mask: Adaptive Substructure Extractions for Graph Neural Networks Mingqi Yang Yanming Shen Heng Qi Baocai Yin 44 17 0 11 Jun 2022
ACMP: Allen-Cahn Message Passing for Graph Neural Networks with Particle Phase Transition Yuelin Wang Kai Yi Xinliang Liu Yu Guang Wang Shi Jin 111 37 0 11 Jun 2022
Synthetic Over-sampling for Imbalanced Node Classification with Graph Neural Networks Tianxiang Zhao Xiang Zhang Suhang Wang 129 6 0 10 Jun 2022
Fundamental Limits in Formal Verification of Message-Passing Neural Networks Marco Sälzer M. Lange GNN 46 10 0 10 Jun 2022
Scalable Deep Gaussian Markov Random Fields for General Graphs Joel Oskarsson Per Sidén Fredrik Lindsten BDL 49 4 0 10 Jun 2022
NAGphormer: A Tokenized Graph Transformer for Node Classification in Large Graphs Jinsong Chen Kaiyuan Gao Gaichao Li Kun He 98 118 0 10 Jun 2022
Pragmatically Learning from Pedagogical Demonstrations in Multi-Goal Environments Hugo Caselles-Dupré Olivier Sigaud Mohamed Chetouani 88 3 0 09 Jun 2022
Towards Understanding Graph Neural Networks: An Algorithm Unrolling Perspective Zepeng Zhang Ziping Zhao AI4CE 71 4 0 09 Jun 2022
Neo-GNNs: Neighborhood Overlap-aware Graph Neural Networks for Link Prediction Seongjun Yun Seoyoon Kim Junhyun Lee Jaewoo Kang Hyunwoo J. Kim GNN 82 121 0 09 Jun 2022
Alternately Optimized Graph Neural Networks Haoyu Han Xiaorui Liu Haitao Mao Torkamani Ali Feng Shi Victor E. Lee Jiliang Tang GNN 129 8 0 08 Jun 2022
Utility of Equivariant Message Passing in Cortical Mesh Segmentation Dániel Unyi F. Insalata Petar Velickovic Bálint Gyires-Tóth 54 0 0 07 Jun 2022
EiX-GNN : Concept-level eigencentrality explainer for graph neural networks Adrien Raison Pascal Bourdon David Helbert 70 1 0 07 Jun 2022
Robust and Fast Data-Driven Power System State Estimator Using Graph Neural Networks O. Kundacina M. Cosovic D. Vukobratović 90 2 0 06 Jun 2022
A Simple yet Effective Method for Graph Classification Junran Wu Shangzhe Li Jianhao Li Yicheng Pan Keyulu Xu 140 26 0 06 Jun 2022
Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes Shuo-feng Zhang Yang Liu Lei Xie GNN AI4CE 89 12 0 06 Jun 2022
Empowering GNNs via Edge-Aware Weisfeiler-Leman Algorithm Meng Liu Haiyang Yu Shuiwang Ji 67 1 0 04 Jun 2022
An Unpooling Layer for Graph Generation Yi Guo Dongmian Zou Gilad Lerman 65 2 0 04 Jun 2022
GraphDistNet: A Graph-based Collision-distance Estimator for Gradient-based Trajectory Optimization Yeseung Kim Jinwoo Kim Daehyung Park 81 7 0 03 Jun 2022
Can Hybrid Geometric Scattering Networks Help Solve the Maximum Clique Problem? Yimeng Min Frederik Wenkel Michael Perlmutter Guy Wolf GNN 50 18 0 03 Jun 2022
Exponential Separations in Symmetric Neural Networks Aaron Zweig Joan Bruna 106 9 0 02 Jun 2022
Unified Recurrence Modeling for Video Action Anticipation Tsung-Ming Tai G. Fiameni Cheng-Kuang Lee Simon See Oswald Lanz 77 8 0 02 Jun 2022
Shortest Path Networks for Graph Property Prediction Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 124 49 0 02 Jun 2022
KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction Han Li Dan Zhao Jianyang Zeng 82 64 0 02 Jun 2022
Graph Neural Networks with Precomputed Node Features Béni Egressy Roger Wattenhofer 66 2 0 01 Jun 2022
Graph Machine Learning for Design of High-Octane Fuels Jan G. Rittig Martin Ritzert Artur M. Schweidtmann Stefanie Winkler Jana M. Weber P. Morsch K. Heufer Martin Grohe Alexander Mitsos Manuel Dahmen 84 24 0 01 Jun 2022
An Empirical Study of Retrieval-enhanced Graph Neural Networks Dingmin Wang Shengchao Liu Hanchen Wang Bernardo Cuenca Grau Linfeng Song Jian Tang Song Le Qi Liu 104 0 0 01 Jun 2022
Vision GNN: An Image is Worth Graph of Nodes Kai Han Yunhe Wang Jianyuan Guo Yehui Tang Enhua Wu GNN 3DH 119 377 0 01 Jun 2022
Lower and Upper Bounds for Numbers of Linear Regions of Graph Convolutional Networks Hao Chen Yu Wang Huan Xiong GNN 77 6 0 01 Jun 2022
Distributed Graph Neural Network Training with Periodic Stale Representation Synchronization Zheng Chai Guangji Bai Liang Zhao Yue Cheng GNN 94 3 0 31 May 2022
Strategic Classification with Graph Neural Networks Itay Eilat Ben Finkelshtein Chaim Baskin Nir Rosenfeld 113 13 0 31 May 2022
Omni-Granular Ego-Semantic Propagation for Self-Supervised Graph Representation Learning Ling Yang linda Qiao 125 12 0 31 May 2022
Automatic Relation-aware Graph Network Proliferation Shaofei Cai Liang Li Xinzhe Han Jiebo Luo Zhengjun Zha Qingming Huang GNN 73 8 0 31 May 2022
The CLRS Algorithmic Reasoning Benchmark Petar Velivcković Adria Puigdomenech Badia David Budden Razvan Pascanu Andrea Banino Mikhail Dashevskiy R. Hadsell Charles Blundell 216 96 0 31 May 2022
Graph-level Neural Networks: Current Progress and Future Directions Ge Zhang Hongzhi Zhang Jian Yang Shan Xue Wenbin Hu Chuan Zhou Hao Peng Quan.Z Sheng Charu C. Aggarwal GNN AI4CE 105 0 0 31 May 2022