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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
Causal-Based Supervision of Attention in Graph Neural Network: A Better and Simpler Choice towards Powerful Attention Hongjun Wang Jiyuan Chen Lun Du Qiang Fu Shi Han Xuan Song CML GNN 83 5 0 22 May 2023
A Fractional Graph Laplacian Approach to Oversmoothing Sohir Maskey Raffaele Paolino Aras Bacho Gitta Kutyniok 122 37 0 22 May 2023
MMGP: a Mesh Morphing Gaussian Process-based machine learning method for regression of physical problems under non-parameterized geometrical variability F. Casenave B. Staber Xavier Roynard AI4CE 74 17 0 22 May 2023
Tokenized Graph Transformer with Neighborhood Augmentation for Node Classification in Large Graphs Jinsong Chen Chang-Shu Liu Kai-Xin Gao Gaichao Li Kun He 99 4 0 22 May 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Fuchun Sun Jirong Wen 58 1 0 22 May 2023
PINA: Leveraging Side Information in eXtreme Multi-label Classification via Predicted Instance Neighborhood Aggregation Eli Chien Jiong Zhang Cho-Jui Hsieh Jyun-Yu Jiang Wei-Cheng Chang O. Milenkovic Hsiang-Fu Yu 86 10 0 21 May 2023
Towards Complex Dynamic Physics System Simulation with Graph Neural ODEs Guangsi Shi Daokun Zhang Ming Jin Shirui Pan Philip S. Yu AI4CE 97 4 0 21 May 2023
Coronary Artery Semantic Labeling using Edge Attention Graph Matching Network Chen Zhao Zhihui Xu Guang-Uei Hung Weihua Zhou 39 7 0 21 May 2023
Stability and Generalization of lp-Regularized Stochastic Learning for GCN Shiyu Liu Linsen Wei Shaogao Lv Ming Li MLT 76 0 0 20 May 2023
PANNA 2.0: Efficient neural network interatomic potentials and new architectures Franco Pellegrini Ruggero Lot Yusuf Shaidu E. Küçükbenli 31 9 0 19 May 2023
Overcoming Topology Agnosticism: Enhancing Skeleton-Based Action Recognition through Redefined Skeletal Topology Awareness Yuxuan Zhou Zhi-Qi Cheng Ju He Bin Luo Yifeng Geng Xuansong Xie 120 11 0 19 May 2023
Graph Propagation Transformer for Graph Representation Learning Zhe Chen Hao Hao Tan Tao Wang Tianrun Shen Tong Lu Qiuying Peng Cheng Cheng Yue Qi 82 13 0 19 May 2023
Neural Bee Colony Optimization: A Case Study in Public Transit Network Design Andrew Holliday Gregory Dudek 27 2 0 18 May 2023
Clifford Group Equivariant Neural Networks David Ruhe Johannes Brandstetter Patrick Forré 115 42 0 18 May 2023
Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces Javier E. Santos Z. Fox Nicholas Lubbers Yen Ting Lin DiffM 88 20 0 18 May 2023
Interpretable Graph Networks Formulate Universal Algebra Conjectures Francesco Giannini S. Fioravanti Oguzhan Keskin A. Lupidi Lucie Charlotte Magister Pietro Lio Pietro Barbiero AI4CE 62 4 0 17 May 2023
Tractable Probabilistic Graph Representation Learning with Graph-Induced Sum-Product Networks Federico Errica Mathias Niepert TPM 98 5 0 17 May 2023
Edge Directionality Improves Learning on Heterophilic Graphs Emanuele Rossi Bertrand Charpentier Francesco Di Giovanni Fabrizio Frasca Stephan Günnemann Michael M. Bronstein 131 71 0 17 May 2023
Graph Reinforcement Learning for Network Control via Bi-Level Optimization Daniele Gammelli James Harrison Kaidi Yang Marco Pavone Filipe Rodrigues Francisco Câmara Pereira AI4CE 92 8 0 16 May 2023
Learning Linear Embeddings for Non-Linear Network Dynamics with Koopman Message Passing King Fai Yeh Paris D. L. Flood William T. Redman Pietro Lio 69 1 0 15 May 2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation Yiheng Zhu Zhenqiu Ouyang Ben Liao Jialun Wu YiXuan Wu Chang-Yu Hsieh Tingjun Hou Jian Wu AI4CE 83 5 0 15 May 2023
Decoupled Graph Neural Networks for Large Dynamic Graphs Yanping Zheng Zhewei Wei Jiajun Liu GNN BDL AI4TS AI4CE 55 14 0 14 May 2023
CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning Colin A. Grambow Hayley Weir Christian N Cunningham Tommaso Biancalani Kangway V Chuang 69 8 0 14 May 2023
DRew: Dynamically Rewired Message Passing with Delay Benjamin Gutteridge Xiaowen Dong Michael M. Bronstein Francesco Di Giovanni 93 67 0 13 May 2023
Predicting COVID-19 pandemic by spatio-temporal graph neural networks: A New Zealand's study V. Nguyen Truong-Son Hy Long Tran-Thanh N. Nghiem 93 8 0 12 May 2023
E(n) Equivariant Message Passing Simplicial Networks Floor Eijkelboom Rob D. Hesselink Erik J. Bekkers 81 15 0 11 May 2023
Towards Better Graph Representation Learning with Parameterized Decomposition & Filtering Mingqi Yang Wenjie Feng Yanming Shen Bryan Hooi 119 5 0 10 May 2023
CUTS+: High-dimensional Causal Discovery from Irregular Time-series Yuxiao Cheng Lianglong Li Tingxiong Xiao Zongren Li Qionghai Dai J. Suo K. He CML BDL AI4TS 99 27 0 10 May 2023
Message Passing Neural Networks for Traffic Forecasting Arian Prabowo Hao Xue Wei Shao Piotr Koniusz Flora D. Salim GNN 58 6 0 09 May 2023
Rotation Synchronization via Deep Matrix Factorization Gk Tejus Giacomo Zara Paolo Rota Andrea Fusiello Elisa Ricci F. Arrigoni 54 9 0 09 May 2023
Cooperating Graph Neural Networks with Deep Reinforcement Learning for Vaccine Prioritization Lu Ling Washim Uddin Mondal Satish V S. Ukkusuri 27 11 0 09 May 2023
SEGA: Structural Entropy Guided Anchor View for Graph Contrastive Learning Junran Wu Xueyuan Chen Bowen Shi Shangzhe Li Ke Xu 65 8 0 08 May 2023
Materials Informatics: An Algorithmic Design Rule B. Bishnoi 58 0 0 05 May 2023
Communication-Efficient Graph Neural Networks with Probabilistic Neighborhood Expansion Analysis and Caching Tim Kaler A. Iliopoulos P. Murzynowski Tao B. Schardl C. E. Leiserson Jie Chen GNN 82 16 0 04 May 2023
Multi-grained Hypergraph Interest Modeling for Conversational Recommendation Chenzhang Shang Yupeng Hou Wayne Xin Zhao Yaliang Li Jing Zhang 119 12 0 04 May 2023
Text Reading Order in Uncontrolled Conditions by Sparse Graph Segmentation Renshen Wang Yasuhisa Fujii Alessandro Bissacco GNN 57 6 0 04 May 2023
BitGNN: Unleashing the Performance Potential of Binary Graph Neural Networks on GPUs Jou-An Chen Hsin-Hsuan Sung Xipeng Shen Sutanay Choudhury Ang Li GNN MQ 84 7 0 04 May 2023
ChatGraph: Interpretable Text Classification by Converting ChatGPT Knowledge to Graphs Yucheng Shi Hehuan Ma Wenliang Zhong Qiaoyu Tan Gengchen Mai Xiang Li Tianming Liu Junzhou Huang AI4MH 73 35 0 03 May 2023
Towards Invertible Semantic-Preserving Embeddings of Logical Formulae Gaia Saveri Luca Bortolussi NAI 78 3 0 03 May 2023
An Exploration of Conditioning Methods in Graph Neural Networks Yeskendir Koishekenov Erik J. Bekkers AI4CE 123 3 0 03 May 2023
Cheap and Deterministic Inference for Deep State-Space Models of Interacting Dynamical Systems Andreas Look M. Kandemir Barbara Rakitsch Jan Peters BDL 65 6 0 02 May 2023
Stress and heat flux via automatic differentiation Marcel F. Langer J. Frank Florian Knoop 73 8 0 02 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 69 1 0 01 May 2023
Nearly Optimal Steiner Trees using Graph Neural Network Assisted Monte Carlo Tree Search Abu Reyan Ahmed Mithun Ghosh Kwang-Sung Jun Stephen Kobourov 53 0 0 30 Apr 2023
Conditional Graph Information Bottleneck for Molecular Relational Learning Namkyeong Lee Dongmin Hyun Gyoung S. Na Sungwon Kim Junseok Lee Chanyoung Park 109 27 0 29 Apr 2023
Learning Graph Neural Networks using Exact Compression Jeroen Bollen Jasper Steegmans Jan Van den Bussche Stijn Vansummeren GNN AI4CE 64 4 0 28 Apr 2023
Graph Neural Networks on Factor Graphs for Robust, Fast, and Scalable Linear State Estimation with PMUs O. Kundacina M. Cosovic D. Mišković D. Vukobratović 57 9 0 28 Apr 2023
MUDiff: Unified Diffusion for Complete Molecule Generation Chenqing Hua Sitao Luan Minkai Xu Rex Ying Jie Fu Stefano Ermon Doina Precup DiffM 132 37 0 28 Apr 2023
Performance Optimization using Multimodal Modeling and Heterogeneous GNN Akashnil Dutta J. Alcaraz Ali TehraniJamsaz E. César A. Sikora Ali Jannesari 77 10 0 25 Apr 2023
Context-enriched molecule representations improve few-shot drug discovery Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter Günter Klambauer 93 28 0 24 Apr 2023