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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 Transformers for Large Graphs Vijay Prakash Dwivedi Yozen Liu Anh Tuan Luu Xavier Bresson Neil Shah Tong Zhao GNN 66 8 0 18 Dec 2023
Model Stealing Attack against Graph Classification with Authenticity, Uncertainty and Diversity Zhihao Zhu Chenwang Wu Rui Fan Yi Yang Defu Lian Enhong Chen AAML 61 0 0 18 Dec 2023
Non-Euclidean Spatial Graph Neural Network Zhengwu Zhang Sirui Li Jingcheng Zhou Junxiang Wang Abhinav Angirekula Allen Zhang Liang Zhao GNN 29 0 0 17 Dec 2023
A Unified Pre-training and Adaptation Framework for Combinatorial Optimization on Graphs Ruibin Zeng Minglong Lei Lingfeng Niu Lan Cheng AI4CE 60 0 0 16 Dec 2023
Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction Guangxuan Song Dong-yang Fu Zhongwei Qiu Zijiang Yang Jiaxin Dai Lingwei Ma Dawei Zhang 40 1 0 15 Dec 2023
Deep Generative Models for Detector Signature Simulation: A Taxonomic Review Baran Hashemi Claudius Krause 70 16 0 15 Dec 2023
Hierarchical Graph Pattern Understanding for Zero-Shot VOS Gensheng Pei Fumin Shen Yazhou Yao Tao Chen Xian-Sheng Hua Jikang Cheng VOS 71 3 0 15 Dec 2023
Graph Neural Networks with Diverse Spectral Filtering Jingwei Guo Kaizhu Huang Xinping Yi Rui Zhang 137 14 0 14 Dec 2023
CAT: A Causally Graph Attention Network for Trimming Heterophilic Graph Silu He Qinyao Luo Xinsha Fu Ling Zhao Ronghua Du Haifeng Li 89 8 0 14 Dec 2023
Curriculum-Enhanced Residual Soft An-Isotropic Normalization for Over-smoothness in Deep GNNs Jin Li Qirong Zhang Shuling Xu Xinlong Chen Longkun Guo Yanglan Fu 63 0 0 13 Dec 2023
Graph Neural Network-Based Bandwidth Allocation for Secure Wireless Communications Xin Hao Phee Lep Yeoh Yuhong Liu Changyang She Branka Vucetic Yonghui Li 43 4 0 13 Dec 2023
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 97 2 0 12 Dec 2023
Neural Autoencoder-Based Structure-Preserving Model Order Reduction and Control Design for High-Dimensional Physical Systems Marco Lepri Davide Bacciu Cosimo Della Santina AI4CE 79 8 0 11 Dec 2023
Improving Subgraph-GNNs via Edge-Level Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 71 2 0 10 Dec 2023
Triplet Edge Attention for Algorithmic Reasoning Yeonjoon Jung Sungsoo Ahn GNN 68 2 0 09 Dec 2023
GraphMETRO: Mitigating Complex Graph Distribution Shifts via Mixture of Aligned Experts Shirley Wu Kaidi Cao Bruno Ribeiro James Zou J. Leskovec OOD 76 3 0 07 Dec 2023
Relational Deep Learning: Graph Representation Learning on Relational Databases Matthias Fey Weihua Hu Kexin Huang J. E. Lenssen Rishabh Ranjan Joshua Robinson Rex Ying Jiaxuan You J. Leskovec GNN 82 36 0 07 Dec 2023
Graph Metanetworks for Processing Diverse Neural Architectures Derek Lim Haggai Maron Marc T. Law Jonathan Lorraine James Lucas AI4CE 118 39 0 07 Dec 2023
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts Xu Yao Shuang Liang Songqiao Han Hailiang Huang 77 4 0 06 Dec 2023
Expressive Sign Equivariant Networks for Spectral Geometric Learning Derek Lim Joshua Robinson Stefanie Jegelka Haggai Maron 126 17 0 04 Dec 2023
The Self-Loop Paradox: Investigating the Impact of Self-Loops on Graph Neural Networks Moritz Lampert Ingo Scholtes GNN SSL 56 3 0 04 Dec 2023
Recurrent Distance Filtering for Graph Representation Learning Yuhui Ding Antonio Orvieto Bobby He Thomas Hofmann GNN 142 8 0 03 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs Jiao Huang Qianli Xing Jinglong Ji Bo Yang 75 1 0 03 Dec 2023
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular Design Tom McDonald Calvin Tsay Artur M. Schweidtmann Neil Yorke-Smith 98 15 0 02 Dec 2023
A Comparison Between Invariant and Equivariant Classical and Quantum Graph Neural Networks Roy T. Forestano Marçal Comajoan Cara Gopal Ramesh Dahale Zhongtian Dong S. Gleyzer ... Kyoungchul Kong Tom Magorsch Konstantin T. Matchev Katia Matcheva Eyup B. Unlu GNN 91 8 0 30 Nov 2023
Optimizing ZX-Diagrams with Deep Reinforcement Learning Maximilian Nägele Florian Marquardt AI4CE 70 10 0 30 Nov 2023
HOT: Higher-Order Dynamic Graph Representation Learning with Efficient Transformers Maciej Besta Afonso Claudino Catarino Lukas Gianinazzi Nils Blach Piotr Nyczyk H. Niewiadomski Torsten Hoefler 116 8 0 30 Nov 2023
On the Adversarial Robustness of Graph Contrastive Learning Methods Filippo Guerranti Zinuo Yi Anna Starovoit Rafiq Kamel Simon Geisler Stephan Günnemann AAML 130 2 0 29 Nov 2023
Propagate & Distill: Towards Effective Graph Learners Using Propagation-Embracing MLPs Yong-Min Shin Won-Yong Shin 90 2 0 29 Nov 2023
GNNFlow: A Distributed Framework for Continuous Temporal GNN Learning on Dynamic Graphs Yuchen Zhong Guangming Sheng Tianzuo Qin Minjie Wang Quan Gan Chuan Wu AI4CE GNN 92 8 0 29 Nov 2023
Dynamic Dense Graph Convolutional Network for Skeleton-based Human Motion Prediction Xinshun Wang Wanying Zhang Can Wang Yuan Gao Mengyuan Liu 3DH GNN 94 37 0 29 Nov 2023
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks Zizhang Chen R. P. Badman Lachele Foley Robert Woods Pengyu Hong 72 0 0 28 Nov 2023
PyTorch Geometric High Order: A Unified Library for High Order Graph Neural Network Xiyuan Wang Muhan Zhang AI4CE 49 3 0 28 Nov 2023
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures Zhuoyuan Wang Jiacong Mi Shan Lu Jieyue He 62 2 0 28 Nov 2023
Over-Squashing in Riemannian Graph Neural Networks Julia Balla 77 1 0 27 Nov 2023
GGNNs : Generalizing GNNs using Residual Connections and Weighted Message Passing Abhinav Raghuvanshi K. Malleshappa AI4CE GNN 53 0 0 26 Nov 2023
Generalized Graph Prompt: Toward a Unification of Pre-Training and Downstream Tasks on Graphs Xingtong Yu Zhenghao Liu Yuan Fang Zemin Liu Sihong Chen Xinming Zhang 127 31 0 26 Nov 2023
AdaMedGraph: Adaboosting Graph Neural Networks for Personalized Medicine Jie Lian Xufang Luo Caihua Shan Dongqi Han V. Vardhanabhuti Dongsheng Li 60 0 0 24 Nov 2023
Complexity-Guided Curriculum Learning for Text Graphs Nidhi Vakil Hadi Amiri 82 3 0 22 Nov 2023
From Images to Connections: Can DQN with GNNs learn the Strategic Game of Hex? Yannik Keller Johannes Czech Gopika Sudhakaran Kristian Kersting GNN 64 0 0 22 Nov 2023
Node Classification in Random Trees Wouter W. L. Nuijten Vlado Menkovski BDL 131 0 0 20 Nov 2023
Unveiling the Unseen Potential of Graph Learning through MLPs: Effective Graph Learners Using Propagation-Embracing MLPs Yong-Min Shin Won-Yong Shin 72 1 0 20 Nov 2023
PMP-Swin: Multi-Scale Patch Message Passing Swin Transformer for Retinal Disease Classification Zhihan Yang Zhiming Cheng Tengjin Weng Shucheng He Yaqi Wang Xin Ye Shuai Wang MedIm 38 1 0 20 Nov 2023
Self-Supervised Pretraining for Heterogeneous Hypergraph Neural Networks Abdalgader Abubaker Takanori Maehara M. Nimishakavi Vassilis Plachouras SSL 68 1 0 19 Nov 2023
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Shuo-feng Zhang Yang Liu Lei Xie AI4CE GNN PINN 69 11 0 19 Nov 2023
Equivariant Neural Operator Learning with Graphon Convolution Chaoran Cheng Jian-wei Peng 45 5 0 17 Nov 2023
Stoichiometry Representation Learning with Polymorphic Crystal Structures Namkyeong Lee Heewoong Noh Gyoung S. Na Tianfan Fu Jimeng Sun Chanyoung Park 52 0 0 17 Nov 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 59 1 0 17 Nov 2023
Graph Neural Networks for Pressure Estimation in Water Distribution Systems Huy Truong Andres Tello Alexander Lazovik Victoria Degeler 108 9 0 17 Nov 2023
SEA++: Multi-Graph-based High-Order Sensor Alignment for Multivariate Time-Series Unsupervised Domain Adaptation Yucheng Wang Yuecong Xu Jianfei Yang Min-man Wu Xiaoli Li Lihua Xie Zhenghua Chen AI4TS 117 0 0 17 Nov 2023