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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 112 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 134 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 135 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
Open-Book Neural Algorithmic Reasoning Hefei Li Chao Peng Chenyang Xu Zhengfeng Yang LRM 197 1 0 03 Jan 2025
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
EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction Qingwen Tian Yuxin Xu Yixuan Yang Zhen Wang Ziqi Liu Pengju Yan Xiaolin Li 116 1 0 15 Dec 2024
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
A Decade of Deep Learning: A Survey on The Magnificent Seven Dilshod Azizov Muhammad Arslan Manzoor Velibor Bojkovic Yingxu Wang Ziyi Wang ... Liang Li Siwei Liu Yu Zhong Wei Liu Shangsong Liang OOD AI4TS MedIm 175 0 0 13 Dec 2024
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
Joint Combinatorial Node Selection and Resource Allocations in the Lightning Network using Attention-based Reinforcement Learning Mahdi Salahshour Amirahmad Shafiee Mojtaba Tefagh 119 0 0 26 Nov 2024
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