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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
Graph Neural Network Based Surrogate Model of Physics Simulations for Geometry Design Jian Cheng Wong C. Ooi Joyjit Chattoraj Lucas Lestandi Guoying Dong Umesh Kizhakkinan D. W. Rosen M. Jhon M. Dao AI4CE PINN 76 9 0 01 Feb 2023
$$\rm A^2Q$: Aggregation-Aware Quantization for Graph Neural Networks$ $\rm A^2Q$ : Aggregation-Aware Quantization for Graph Neural Networks Zeyu Zhu Fanrong Li Zitao Mo Qinghao Hu Gang Li Zejian Liu Xiaoyao Liang Jian Cheng GNN MQ 87 4 0 01 Feb 2023
Complete Neural Networks for Complete Euclidean Graphs Snir Hordan Tal Amir S. Gortler Nadav Dym 3DPC 85 7 0 31 Jan 2023
Towards fully covariant machine learning Soledad Villar D. Hogg Weichi Yao George A. Kevrekidis Bernhard Schölkopf AI4CE 114 11 0 31 Jan 2023
Are Defenses for Graph Neural Networks Robust? Felix Mujkanovic Simon Geisler Stephan Günnemann Aleksandar Bojchevski OOD AAML 96 59 0 31 Jan 2023
Exploring QSAR Models for Activity-Cliff Prediction Markus Dablander Thierry Hanser R. Lambiotte Garrett M. Morris 29 26 0 31 Jan 2023
Recurrences reveal shared causal drivers of complex time series W. Gilpin CML AI4TS 90 8 0 31 Jan 2023
Improved machine learning algorithm for predicting ground state properties Laura Lewis Hsin-Yuan Huang Viet-Trung Tran Sebastian Lehner R. Kueng J. Preskill AI4CE 89 49 0 30 Jan 2023
Zero-One Laws of Graph Neural Networks Sam Adam-Day Theodor-Mihai Iliant .Ismail .Ilkan Ceylan GNN AI4CE 70 4 0 30 Jan 2023
Graph Mixer Networks Ahmet Sarigün 33 0 0 29 Jan 2023
Layout-aware Webpage Quality Assessment Anfeng Cheng Yiding Liu Weibin Li Qian Dong Shuaiqiang Wang Zhengjie Huang Shikun Feng Zhicong Cheng D. Yin 3DV 76 4 0 28 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 64 11 0 28 Jan 2023
GDBN: a Graph Neural Network Approach to Dynamic Bayesian Network Yang Sun Yifan Xie BDL CML 119 1 0 28 Jan 2023
On the Connection Between MPNN and Graph Transformer Chen Cai Truong-Son Hy Rose Yu Yusu Wang 113 55 0 27 Jan 2023
A Multi-View Joint Learning Framework for Embedding Clinical Codes and Text Using Graph Neural Networks Lecheng Kong C. King Bradley A. Fritz Yixin Chen 67 1 0 27 Jan 2023
Task-Agnostic Graph Neural Network Evaluation via Adversarial Collaboration Xiangyu Zhao Hannes Stärk Dominique Beaini Yiren Zhao Pietro Lio 75 0 0 27 Jan 2023
Graph Scattering beyond Wavelet Shackles Christian Koke Gitta Kutyniok 67 4 0 26 Jan 2023
Efficiently predicting high resolution mass spectra with graph neural networks M. Murphy Stefanie Jegelka E. Fraenkel T. Kind David Healey Thomas Butler 138 13 0 26 Jan 2023
Convolutional Learning on Simplicial Complexes Maosheng Yang Elvin Isufi 86 21 0 26 Jan 2023
WL meet VC Christopher Morris Floris Geerts Jan Tönshoff Martin Grohe 120 27 0 26 Jan 2023
Graph Neural Networks can Recover the Hidden Features Solely from the Graph Structure Ryoma Sato 120 6 0 26 Jan 2023
Graph Neural Tangent Kernel: Convergence on Large Graphs Sanjukta Krishnagopal Luana Ruiz 89 11 0 25 Jan 2023
Modelling Long Range Dependencies in $N$ D: From Task-Specific to a General Purpose CNN David M. Knigge David W. Romero Albert Gu E. Gavves Erik J. Bekkers Jakub M. Tomczak Mark Hoogendoorn Jan-Jakob Sonke 3DV 91 22 0 25 Jan 2023
Event Detection in Football using Graph Convolutional Networks A. Rana GNN 72 2 0 24 Jan 2023
A Structural Approach to the Design of Domain Specific Neural Network Architectures Gerrit Nolte 35 0 0 23 Jan 2023
On the Expressive Power of Geometric Graph Neural Networks Chaitanya K. Joshi Cristian Bodnar Simon Mathis Taco Cohen Pietro Liò 155 92 0 23 Jan 2023
Spatial Attention Kinetic Networks with E(n)-Equivariance Yuanqing Wang J. Chodera 82 17 0 21 Jan 2023
Logical Message Passing Networks with One-hop Inference on Atomic Formulas Zihao Wang Yangqiu Song Ginny Wong Simon See 100 37 0 21 Jan 2023
ManyDG: Many-domain Generalization for Healthcare Applications Chaoqi Yang M. P. M. Brandon Westover Jimeng Sun OOD CML 70 22 0 21 Jan 2023
Accelerating Multi-Agent Planning Using Graph Transformers with Bounded Suboptimality Chenning Yu Qingbiao Li Sicun Gao Amanda Prorok 58 6 0 20 Jan 2023
Advanced Scaling Methods for VNF deployment with Reinforcement Learning Namjin Seo DongNyeong Heo Heeyoul Choi 30 1 0 19 Jan 2023
Everything is Connected: Graph Neural Networks Petar Velickovic GNN AI4CE 120 190 0 19 Jan 2023
EPiC-GAN: Equivariant Point Cloud Generation for Particle Jets E. Buhmann Gregor Kasieczka Jesse Thaler 3DPC 143 47 0 17 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 84 5 0 14 Jan 2023
State of the Art and Potentialities of Graph-level Learning Zhenyu Yang Ge Zhang Hongzhi Zhang Jian Yang Quan.Z Sheng ... Charu C. Aggarwal Hao Peng Wenbin Hu Edwin R. Hancock Pietro Lio GNN AI4CE 132 15 0 14 Jan 2023
AGMN: Association Graph-based Graph Matching Network for Coronary Artery Semantic Labeling on Invasive Coronary Angiograms Chen Zhao Zhihui Xu Jingfeng Jiang Michele Esposito Drew Pienta Guang-Uei Hung Weihua Zhou 41 11 0 11 Jan 2023
Faithful and Consistent Graph Neural Network Explanations with Rationale Alignment Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang 123 7 0 07 Jan 2023
Rethinking Explaining Graph Neural Networks via Non-parametric Subgraph Matching Fang Wu Siyuan Li Xurui Jin Yinghui Jiang Dragomir R. Radev Z. Niu Stan Z. Li 82 11 0 07 Jan 2023
Multi-Vehicle Trajectory Prediction at Intersections using State and Intention Information Dekai Zhu Qadeer Ahmad Khan Zorah Lähner 66 1 0 06 Jan 2023
Randomized Message-Interception Smoothing: Gray-box Certificates for Graph Neural Networks Yan Scholten Jan Schuchardt Simon Geisler Aleksandar Bojchevski Stephan Günnemann AAML 89 17 0 05 Jan 2023
Graph state-space models Daniele Zambon Andrea Cini L. Livi Cesare Alippi 56 6 0 04 Jan 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 33 0 0 03 Jan 2023
Self-organization Preserved Graph Structure Learning with Principle of Relevant Information Qingyun Sun Jianxin Li Beining Yang Xingcheng Fu Hao Peng Philip S. Yu 73 11 0 30 Dec 2022
Power Control for 6G Industrial Wireless Subnetworks: A Graph Neural Network Approach Daniel Abode Ramoni O. Adeogun Gilberto Berardinelli 28 14 0 30 Dec 2022
Neighbor Auto-Grouping Graph Neural Networks for Handover Parameter Configuration in Cellular Network Mehrtash Mehrabi Walid Masoudimansour Yingxue Zhang Jie Chuai Zhitang Chen Mark Coates Jianye Hao Yanhui Geng 76 1 0 29 Dec 2022
A Generalization of ViT/MLP-Mixer to Graphs Xiaoxin He Bryan Hooi T. Laurent Adam Perold Yann LeCun Xavier Bresson 122 98 0 27 Dec 2022
Homophily modulates double descent generalization in graph convolution networks Chengzhi Shi Liming Pan Hong Hu Ivan Dokmanić 107 9 0 26 Dec 2022
Refined Edge Usage of Graph Neural Networks for Edge Prediction Jiarui Jin Yangkun Wang Weinan Zhang Quan Gan Xiang Song Yong Yu Zheng Zhang David Wipf 66 2 0 25 Dec 2022
Multi-duplicated Characterization of Graph Structures using Information Gain Ratio for Graph Neural Networks Yuga Oishi Ken Kaneiwa 85 1 0 24 Dec 2022
Bring Your Own View: Graph Neural Networks for Link Prediction with Personalized Subgraph Selection Qiaoyu Tan Xin Zhang Ninghao Liu Daochen Zha Li Li Rui Chen Soo-Hyun Choi Helen Zhou 95 44 0 23 Dec 2022