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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
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration Paul Fuchs Michał Sanocki Julija Zavadlav 144 1 0 31 Jan 2025
Rethinking Functional Brain Connectome Analysis: Do Graph Deep Learning Models Help? Keqi Han Yao Su Lifang He Liang Zhan Sergey Plis Vince D. Calhoun Carl Yang AI4CE 114 1 0 28 Jan 2025
Graph Condensation: A Survey Xin Gao Junliang Yu Wei Jiang Tong Chen Wentao Zhang Hongzhi Yin DD 294 21 0 28 Jan 2025
Field-level simulation-based inference with galaxy catalogs: the impact of systematic effects Natalí S. M. de Santi F. Villaescusa-Navarro L. Abramo Helen Shao Lucia A. Perez ... F. Marinacci D. Spergel K. Dolag L. Hernquist M. Vogelsberger 255 5 0 28 Jan 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 212 5 0 28 Jan 2025
FIT-GNN: Faster Inference Time for GNNs Using Coarsening Shubhajit Roy Hrriday Ruparel Kishan Ved Anirban Dasgupta GNN AI4CE 175 0 0 28 Jan 2025
Personalized Layer Selection for Graph Neural Networks Kartik Sharma Vineeth Rakesh Mohan Yingtong Dou Srijan Kumar Mahashweta Das 136 0 0 24 Jan 2025
KAA: Kolmogorov-Arnold Attention for Enhancing Attentive Graph Neural Networks Taoran Fang Tianhong Gao Chunping Wang Yihao Shang Wei Chow Lei Chen Yang Yang 211 2 0 23 Jan 2025
FedGrAINS: Personalized SubGraph Federated Learning with Adaptive Neighbor Sampling Emir Ceyani Han Xie Baturalp Buyukates Carl Yang Salman Avestimehr FedML 300 0 0 22 Jan 2025
MoGERNN: An Inductive Traffic Predictor for Unobserved Locations in Dynamic Sensing Networks Qishen Zhou Yifan Zhang Michail A. Makridis Anastasios Kouvelas Yibing Wang Simon Hu AI4TS 137 1 0 21 Jan 2025
ReFactor GNNs: Revisiting Factorisation-based Models from a Message-Passing Perspective Yihong Chen Pushkar Mishra Luca Franceschi Pasquale Minervini Pontus Stenetorp Sebastian Riedel 192 21 0 17 Jan 2025
Enhancing Graph Self-Supervised Learning with Graph Interplay Xinjian Zhao Wei Pang Xiangru Jian Yaoyao Xu Chaolong Ying Tianshu Yu 233 0 0 17 Jan 2025
Higher-Order Topological Directionality and Directed Simplicial Neural Networks Manuel Lecha Andrea Cavallo Francesca Dominici Elvin Isufi Claudio Battiloro AI4CE 264 4 0 17 Jan 2025
CureGraph: Contrastive Multi-Modal Graph Representation Learning for Urban Living Circle Health Profiling and Prediction Jinlin Li Xiao Zhou 174 0 0 13 Jan 2025
Optimality of Message-Passing Architectures for Sparse Graphs Aseem Baranwal Kimon Fountoulakis Aukosh Jagannath 199 11 0 10 Jan 2025
Data-Driven Radio Propagation Modeling using Graph Neural Networks Adrien Bufort Laurent Lebocq Stefan Cathabard GNN 85 3 0 08 Jan 2025
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Graph Learning for Numeric Planning Dillon Z. Chen Sylvie Thiébaux 116 0 0 08 Jan 2025
Optimizing Supply Chain Networks with the Power of Graph Neural Networks Chi-Sheng Chen Ying-Jung Chen AI4TS 82 3 0 07 Jan 2025
Balancing Efficiency and Expressiveness: Subgraph GNNs with Walk-Based Centrality Joshua Southern Yam Eitan Guy Bar-Shalom Michael M. Bronstein Haggai Maron Fabrizio Frasca 106 1 0 06 Jan 2025
Hybridising Reinforcement Learning and Heuristics for Hierarchical Directed Arc Routing Problems Van Quang Nguyen Quoc Chuong Nguyen Thu Huong Dang Truong-Son Hy 135 0 0 03 Jan 2025
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Graph Triple Attention Network: A Decoupled Perspective Xiaotang Wang Yun Zhu Haizhou Shi Yongchao Liu Chuntao Hong 198 3 0 03 Jan 2025
On the Probability of Necessity and Sufficiency of Explaining Graph Neural Networks: A Lower Bound Optimization Approach Ruichu Cai Yuxuan Zhu Xuexin Chen Yuan Fang Min-man Wu Jie Qiao Zijian Li 123 8 0 31 Dec 2024
ViDTA: Enhanced Drug-Target Affinity Prediction via Virtual Graph Nodes and Attention-based Feature Fusion Minghui Li Zikang Guo Yang Wu Peijin Guo Yao Shi Shengshan Hu Wei Wan Shengqing Hu 70 2 0 27 Dec 2024
Introduction to Graph Neural Networks: A Starting Point for Machine Learning Engineers James H. Tanis Chris Giannella Adrian V. Mariano AI4CE GNN FaML PINN 131 0 0 27 Dec 2024
Point-DeepONet: A Deep Operator Network Integrating PointNet for Nonlinear Analysis of Non-Parametric 3D Geometries and Load Conditions Jangseop Park Namwoo Kang AI4CE 3DPC 115 1 0 24 Dec 2024
Line Graph Vietoris-Rips Persistence Diagram for Topological Graph Representation Learning Jaesun Shin Eunjoo Jeon Taewon Cho Namkyeong Cho Youngjune Gwon 116 0 0 23 Dec 2024
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Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck Van Thuy Hoang O-Joun Lee AI4CE 139 1 0 20 Dec 2024
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GNN Applied to Ego-nets for Friend Suggestions Evgeny Zamyatin GNN 121 0 0 16 Dec 2024
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A Comparative Study on Dynamic Graph Embedding based on Mamba and Transformers Ashish Parmanand Pandey Alan John Varghese Sarang Patil Mengjia Xu Mamba 262 0 0 15 Dec 2024
Multi-Class and Multi-Task Strategies for Neural Directed Link Prediction Claudio Moroni Claudio Borile Carolina Mattsson Michele Starnini Andre' Panisson 120 0 0 14 Dec 2024
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A Context-Enhanced Framework for Sequential Graph Reasoning Shuo Shi Chao Peng Chenyang Xu Zhengfeng Yang 150 0 0 12 Dec 2024
A Dynamical Systems-Inspired Pruning Strategy for Addressing Oversmoothing in Graph Neural Networks Biswadeep Chakraborty H. Kumar Saibal Mukhopadhyay 142 1 0 10 Dec 2024
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GraphNeuralNetworks.jl: Deep Learning on Graphs with Julia Carlo Lucibello Aurora Rossi GNN 82 0 0 09 Dec 2024
A Self-guided Multimodal Approach to Enhancing Graph Representation Learning for Alzheimer's Diseases Zhepeng Wang Runxue Bao Yawen Wu Guodong Liu Lei Yang Liang Zhan Feng Zheng Weiwen Jiang Yanfu Zhang 183 0 0 09 Dec 2024
Implicit Delta Learning of High Fidelity Neural Network Potentials Stephan Thaler Cristian Gabellini Nikhil Shenoy Prudencio Tossou AI4CE 164 1 0 08 Dec 2024
Training MLPs on Graphs without Supervision Zehong Wang Zheyuan Zhang Chuxu Zhang Yanfang Ye 128 10 0 05 Dec 2024
3D Interaction Geometric Pre-training for Molecular Relational Learning Namkyeong Lee Yunhak Oh Heewoong Noh Gyoung S. Na Minkai Xu Hanchen Wang Tianfan Fu Chanyoung Park AI4CE 112 0 0 04 Dec 2024
Geographical Information Alignment Boosts Traffic Analysis via Transpose Cross-attention Xiangyu Jiang Xiwen Chen Hao Wang Abolfazl Razi 109 0 0 03 Dec 2024
Multigraph Message Passing with Bi-Directional Multi-Edge Aggregations H. Çağrı Bilgi Lydia Y. Chen Kubilay Atasu 112 1 0 29 Nov 2024
A Generalized Unified Skew-Normal Process with Neural Bayes Inference Kesen Wang M. Genton SyDa 462 0 0 26 Nov 2024
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Knowledge-aware Evolutionary Graph Neural Architecture Search Chao Wang Jiaxuan Zhao Lingling Li Licheng Jiao Fang Liu Xu Liu Steve Yang 152 4 0 26 Nov 2024
Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach Weiyi Gong Tao Sun Hexin Bai Jeng-Yuan Tsai Haibin Ling Q. Yan 111 1 0 25 Nov 2024