Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Non-Euclidean Spatial Graph Neural Network Zhengwu Zhang Sirui Li Jingcheng Zhou Junxiang Wang Abhinav Angirekula Allen Zhang Liang Zhao GNN 27 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 29 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 16 0 0 15 Dec 2023
Deep Generative Models for Detector Signature Simulation: A Taxonomic Review Baran Hashemi Claudius Krause 35 16 0 15 Dec 2023
Hierarchical Graph Pattern Understanding for Zero-Shot VOS Gensheng Pei Fumin Shen Yazhou Yao Tao Chen Xian-Sheng Hua H. Shen VOS 38 3 0 15 Dec 2023
Graph Neural Networks with Diverse Spectral Filtering Jingwei Guo Kaizhu Huang Xinping Yi Rui Zhang 72 12 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 46 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 31 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 29 4 0 13 Dec 2023
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 29 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 43 8 0 11 Dec 2023
Improving Subgraph-GNNs via Edge-Level Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 24 2 0 10 Dec 2023
Triplet Edge Attention for Algorithmic Reasoning Yeonjoon Jung Sungsoo Ahn GNN 41 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 34 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 48 30 0 07 Dec 2023
Graph Metanetworks for Processing Diverse Neural Architectures Derek Lim Haggai Maron Marc T. Law Jonathan Lorraine James Lucas AI4CE 36 31 0 07 Dec 2023
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts Xu Yao Shuang Liang Songqiao Han Hailiang Huang 34 4 0 06 Dec 2023
Expressive Sign Equivariant Networks for Spectral Geometric Learning Derek Lim Joshua Robinson Stefanie Jegelka Haggai Maron 84 16 0 04 Dec 2023
The Self-Loop Paradox: Investigating the Impact of Self-Loops on Graph Neural Networks Moritz Lampert Ingo Scholtes GNN SSL 25 4 0 04 Dec 2023
Recurrent Distance Filtering for Graph Representation Learning Yuhui Ding Antonio Orvieto Bobby He Thomas Hofmann GNN 36 6 0 03 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs Jiao Huang Qianli Xing Jinglong Ji Bo Yang 39 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 68 14 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 37 8 0 30 Nov 2023
Optimizing ZX-Diagrams with Deep Reinforcement Learning Maximilian Nägele Florian Marquardt AI4CE 36 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 40 6 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 46 2 0 29 Nov 2023
Propagate & Distill: Towards Effective Graph Learners Using Propagation-Embracing MLPs Yong-Min Shin Won-Yong Shin 32 1 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 39 7 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 46 32 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 51 0 0 28 Nov 2023
PyTorch Geometric High Order: A Unified Library for High Order Graph Neural Network Xiyuan Wang Muhan Zhang AI4CE 26 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 27 2 0 28 Nov 2023
Over-Squashing in Riemannian Graph Neural Networks Julia Balla 41 1 0 27 Nov 2023
GGNNs : Generalizing GNNs using Residual Connections and Weighted Message Passing Abhinav Raghuvanshi K. Malleshappa AI4CE GNN 31 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 48 24 0 26 Nov 2023
AdaMedGraph: Adaboosting Graph Neural Networks for Personalized Medicine Jie Lian Xufang Luo Caihua Shan Dongqi Han V. Vardhanabhuti Dongsheng Li 37 0 0 24 Nov 2023
Complexity-Guided Curriculum Learning for Text Graphs Nidhi Vakil Hadi Amiri 61 2 0 22 Nov 2023
From Images to Connections: Can DQN with GNNs learn the Strategic Game of Hex? Yannik Keller Jannis Blüml Gopika Sudhakaran Kristian Kersting GNN 37 0 0 22 Nov 2023
Node Classification in Random Trees Wouter W. L. Nuijten Vlado Menkovski BDL 20 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 23 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 11 1 0 20 Nov 2023
Self-Supervised Pretraining for Heterogeneous Hypergraph Neural Networks Abdalgader Abubaker Takanori Maehara M. Nimishakavi Vassilis Plachouras SSL 45 0 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 43 10 0 19 Nov 2023
Equivariant Neural Operator Learning with Graphon Convolution Chaoran Cheng Jian-wei Peng 16 4 0 17 Nov 2023
Stoichiometry Representation Learning with Polymorphic Crystal Structures Namkyeong Lee Heewoong Noh Gyoung S. Na Tianfan Fu Jimeng Sun Chanyoung Park 22 0 0 17 Nov 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 35 1 0 17 Nov 2023
Graph Neural Networks for Pressure Estimation in Water Distribution Systems Huy Truong Andres Tello Alexander Lazovik Victoria Degeler 50 8 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 45 0 0 17 Nov 2023
Language Semantic Graph Guided Data-Efficient Learning Wenxuan Ma Shuang Li Lincan Cai Jingxuan Kang 45 4 0 15 Nov 2023
Emerging Drug Interaction Prediction Enabled by Flow-based Graph Neural Network with Biomedical Network Yongqi Zhang Quanming Yao Ling Yue Xian Wu Ziheng Zhang Zhenxi Lin Yefeng Zheng 12 36 0 15 Nov 2023