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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
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores Álvaro Ciudad Adrián Morales-Pastor Laura Malo Isaac Filella-Merce Víctor Guallar Alexis Molina 93 0 0 13 Jun 2024
Classic GNNs are Strong Baselines: Reassessing GNNs for Node Classification Yuankai Luo Lei Shi Xiao-Ming Wu 92 32 0 13 Jun 2024
A Flexible, Equivariant Framework for Subgraph GNNs via Graph Products and Graph Coarsening Guy Bar-Shalom Yam Eitan Fabrizio Frasca Haggai Maron 126 1 0 13 Jun 2024
Balancing Molecular Information and Empirical Data in the Prediction of Physico-Chemical Properties Johannes Zenn Dominik Gond Fabian Jirasek Robert Bamler 49 2 0 12 Jun 2024
How Interpretable Are Interpretable Graph Neural Networks? Yongqiang Chen Yatao Bian Bo Han James Cheng 90 7 0 12 Jun 2024
On the Hölder Stability of Multiset and Graph Neural Networks Yair Davidson Nadav Dym 179 2 0 11 Jun 2024
Space-Time Continuous PDE Forecasting using Equivariant Neural Fields David M. Knigge David R. Wessels Riccardo Valperga Samuele Papa Jan-Jakob Sonke E. Gavves Erik J. Bekkers AI4CE 94 9 0 10 Jun 2024
Transfer Entropy in Graph Convolutional Neural Networks Adrian Moldovan A. Cataron Razvan Andonie GNN 147 1 0 08 Jun 2024
A Manifold Perspective on the Statistical Generalization of Graph Neural Networks Zhiyang Wang J. Cerviño Alejandro Ribeiro AI4CE GNN 76 9 0 07 Jun 2024
SpanGNN: Towards Memory-Efficient Graph Neural Networks via Spanning Subgraph Training Xizhi Gu Hongzheng Li Shihong Gao Xinyan Zhang Lei Chen Yingxia Shao GNN 51 0 0 07 Jun 2024
Road Network Representation Learning with the Third Law of Geography Haicang Zhou Weiming Huang Yile Chen Tiantian He Gao Cong Yew-Soon Ong 57 4 0 06 Jun 2024
Beyond 5G Network Failure Classification for Network Digital Twin Using Graph Neural Network Abubakar Isah I. Aliyu Jaechan Shim Hoyong Ryu Jinsul Kim 60 1 0 06 Jun 2024
Node-wise Filtering in Graph Neural Networks: A Mixture of Experts Approach Haoyu Han Juanhui Li Wei Huang Xianfeng Tang Hanqing Lu Chen Luo Hui Liu Jiliang Tang 125 8 0 05 Jun 2024
Learning Long Range Dependencies on Graphs via Random Walks Dexiong Chen Till Hendrik Schulz Karsten Borgwardt 88 6 0 05 Jun 2024
Topological Neural Networks go Persistent, Equivariant, and Continuous Yogesh Verma Amauri H Souza Vikas Garg AI4CE 78 6 0 05 Jun 2024
E(n) Equivariant Message Passing Cellular Networks Veljko Kovač Erik J. Bekkers Pietro Lio Floor Eijkelboom 84 1 0 05 Jun 2024
Residual Connections and Normalization Can Provably Prevent Oversmoothing in GNNs Michael Scholkemper Xinyi Wu Ali Jadbabaie Michael T. Schaub 223 9 0 05 Jun 2024
Temporal Graph Rewiring with Expander Graphs Katarina Petrović Shenyang Huang Farimah Poursafaei Petar Velickovic AI4CE 113 4 0 04 Jun 2024
AMOSL: Adaptive Modality-wise Structure Learning in Multi-view Graph Neural Networks For Enhanced Unified Representation Peiyu Liang Hongchang Gao Xubin He 65 0 0 04 Jun 2024
The Intelligible and Effective Graph Neural Additive Networks Maya Bechler-Speicher Amir Globerson Ran Gilad-Bachrach 84 7 0 03 Jun 2024
Equivariant Machine Learning on Graphs with Nonlinear Spectral Filters Ya-Wei Eileen Lin Ronen Talmon Ron Levie 87 0 0 03 Jun 2024
LLM and GNN are Complementary: Distilling LLM for Multimodal Graph Learning Junjie Xu Zongyu Wu Min Lin Xiang Zhang Suhang Wang 108 18 0 03 Jun 2024
Learning to Solve Multiresolution Matrix Factorization by Manifold Optimization and Evolutionary Metaheuristics Truong-Son Hy Thieu Khang Risi Kondor 49 0 0 01 Jun 2024
Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks Bumju Kwak Jeonghee Jo 94 0 0 01 Jun 2024
Graph External Attention Enhanced Transformer Jianqing Liang Min Chen Jiye Liang 85 2 0 31 May 2024
Learning on Large Graphs using Intersecting Communities Ben Finkelshtein .Ismail .Ilkan Ceylan Michael M. Bronstein Ron Levie GNN 79 6 0 31 May 2024
Spatio-Spectral Graph Neural Networks Simon Geisler Arthur Kosmala Daniel Herbst Stephan Günnemann 121 9 0 29 May 2024
CiliaGraph: Enabling Expression-enhanced Hyper-Dimensional Computation in Ultra-Lightweight and One-Shot Graph Classification on Edge Yuxi Han Jihe Wang Danghui Wang 81 1 0 29 May 2024
Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction Linjia Kang Songhua Zhou Shuyan Fang Shichao Liu Wen Zhang AI4CE 103 4 0 29 May 2024
Valid Conformal Prediction for Dynamic GNNs Ed Davis Ian Gallagher Daniel J. Lawson Patrick Rubin-Delanchy AI4CE 241 4 0 29 May 2024
Understanding Transformer Reasoning Capabilities via Graph Algorithms Clayton Sanford Bahare Fatemi Ethan Hall Anton Tsitsulin Seyed Mehran Kazemi Jonathan J. Halcrow Bryan Perozzi Vahab Mirrokni 112 38 0 28 May 2024
Graph Coarsening with Message-Passing Guarantees Antonin Joly Nicolas Keriven 68 2 0 28 May 2024
ForecastGrapher: Redefining Multivariate Time Series Forecasting with Graph Neural Networks Wanlin Cai Kun Wang Hao Wu Xiaoxu Chen Yuankai Wu AI4TS 51 0 0 28 May 2024
Revisiting the Message Passing in Heterophilous Graph Neural Networks Zhuonan Zheng Yuanchen Bei Sheng Zhou Yao Ma Ming Gu Hongjia Xu Chengyu Lai Jiawei Chen Jiajun Bu 132 1 0 28 May 2024
Occlusion Handling in 3D Human Pose Estimation with Perturbed Positional Encoding Niloofar Azizi Mohsen Fayyaz Horst Bischof 92 0 0 27 May 2024
Probabilistic Graph Rewiring via Virtual Nodes Chendi Qian Andrei Manolache Christopher Morris Mathias Niepert AI4CE 118 4 0 27 May 2024
Graph Neural Networks on Quantum Computers Yidong Liao Xiao-Ming Zhang Chris Ferrie GNN 76 5 0 27 May 2024
Graph Condensation for Open-World Graph Learning Xin Gao Tong Chen Wentao Zhang Yayong Li Xiangguo Sun Hongzhi Yin 130 8 0 27 May 2024
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning Hongfei Wu Lijun Wu Guoqing Liu Zhirong Liu Jia Zhang Zun Wang 106 2 0 26 May 2024
GlycanML: A Multi-Task and Multi-Structure Benchmark for Glycan Machine Learning Minghao Xu Yunteng Geng Yihang Zhang Ling Yang Jian Tang Wentao Zhang 59 3 0 25 May 2024
Differentiable Cluster Graph Neural Network Yanfei Dong Mohammed Haroon Dupty Lambert Deng Zhuanghua Liu Yong Liang Goh Wee Sun Lee GNN 81 1 0 25 May 2024
Graph Neural PDE Solvers with Conservation and Similarity-Equivariance Masanobu Horie Naoto Mitsume AI4CE 72 6 0 25 May 2024
E(n) Equivariant Topological Neural Networks Claudio Battiloro Ege Karaismailoglu Mauricio Tec George Dasoulas Michelle Audirac Francesca Dominici 155 9 0 24 May 2024
Bundle Neural Networks for message diffusion on graphs Jacob Bamberger Federico Barbero Xiaowen Dong Michael M. Bronstein 125 3 0 24 May 2024
Learning from Linear Algebra: A Graph Neural Network Approach to Preconditioner Design for Conjugate Gradient Solvers Vladislav Trifonov Alexander Rudikov Oleg Iliev Ivan Oseledets Ekaterina Muravleva Ekaterina Muravleva 88 4 0 24 May 2024
Message-Passing Monte Carlo: Generating low-discrepancy point sets via Graph Neural Networks T. Konstantin Rusch Nathan Kirk M. Bronstein Christiane Lemieux Daniela Rus 101 7 0 23 May 2024
Similarity-Navigated Conformal Prediction for Graph Neural Networks Jianqing Song Jianguo Huang Wenyu Jiang Baoming Zhang Shuangjie Li Chongjun Wang 108 3 0 23 May 2024
Co-Representation Neural Hypergraph Diffusion for Edge-Dependent Node Classification Yijia Zheng Marcel Worring DiffM 76 3 0 23 May 2024
Graph Sparsification via Mixture of Graphs Guibin Zhang Xiangguo Sun Xinfeng Li Kun Wang Tianlong Chen Shirui Pan 74 9 0 23 May 2024
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing Viktor Zaverkin Francesco Alesiani Takashi Maruyama Federico Errica Henrik Christiansen Makoto Takamoto Nicolas Weber Mathias Niepert 117 8 0 23 May 2024