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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,579 papers shown

Title
Drugs Resistance Analysis from Scarce Health Records via Multi-task Graph Representation Honglin Shu Pei Gao Lingwei Zhu Zheng Chen 56 2 0 22 Feb 2023
Neural Algorithmic Reasoning with Causal Regularisation Beatrice Bevilacqua Kyriacos Nikiforou Borja Ibarz Ioana Bica Michela Paganini Charles Blundell Jovana Mitrović Petar Velivcković OOD CML NAI 113 27 0 20 Feb 2023
Dynamic Graph Neural Network with Adaptive Edge Attributes for Air Quality Predictions Jing Xu Shuo Wang N. Ying Xiao Xiao Jiang Zhang Yun Cheng Zhiling Jin Gangfeng Zhang 28 0 0 20 Feb 2023
Finding Heterophilic Neighbors via Confidence-based Subgraph Matching for Semi-supervised Node Classification Yoonhyuk Choi Jiho Choi Taewook Ko Chong-Kwon Kim 70 8 0 20 Feb 2023
G-Signatures: Global Graph Propagation With Randomized Signatures Bernhard Schafl Lukas Gruber Johannes Brandstetter Sepp Hochreiter 164 2 0 17 Feb 2023
Building Shortcuts between Distant Nodes with Biaffine Mapping for Graph Convolutional Networks Acong Zhang Jincheng Huang Ping Li Kaizheng Zhang GNN 78 4 0 17 Feb 2023
Modeling Polypharmacy and Predicting Drug-Drug Interactions using Deep Generative Models on Multimodal Graphs Nhat-Khang Ngô Truong-Son Hy Risi Kondor GNN BDL 41 2 0 17 Feb 2023
Search to Capture Long-range Dependency with Stacking GNNs for Graph Classification Lanning Wei Zhiqiang He Huan Zhao Quanming Yao 88 18 0 17 Feb 2023
Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Hierarchical Structures Nhat-Khang Ngô Truong-Son Hy Risi Kondor ViT AI4CE 86 2 0 17 Feb 2023
Graph Neural Networks over the Air for Decentralized Tasks in Wireless Networks Zhan Gao Deniz Gunduz GNN 88 1 0 16 Feb 2023
Temporal Graph Neural Networks for Irregular Data Joel Oskarsson Per Sidén Fredrik Lindsten AI4TS 52 11 0 16 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 85 8 0 16 Feb 2023
DIFUSCO: Graph-based Diffusion Solvers for Combinatorial Optimization Zhiqing Sun Yiming Yang DiffM 112 133 0 16 Feb 2023
GraphPrompt: Unifying Pre-Training and Downstream Tasks for Graph Neural Networks Zemin Liu Xingtong Yu Yuan Fang Xinming Zhang LLMAG AI4CE 102 148 0 16 Feb 2023
Message Passing Meets Graph Neural Networks: A New Paradigm for Massive MIMO Systems Hengtao He Xianghao Yu Jun Zhang Shenghui Song Khaled B. Letaief 82 18 0 14 Feb 2023
Understanding Oversquashing in GNNs through the Lens of Effective Resistance Mitchell Black Qingsong Wang A. Nayyeri Yusu Wang 96 71 0 14 Feb 2023
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment Yuanqing Wang Iván Pulido Kenichiro Takaba Benjamin Kaminow Jenke Scheen Lily Wang J. Chodera 77 19 0 14 Feb 2023
Geometric Clifford Algebra Networks David Ruhe Jayesh K. Gupta Steven De Keninck Max Welling Johannes Brandstetter AI4CE 143 38 0 13 Feb 2023
Explicit3D: Graph Network with Spatial Inference for Single Image 3D Object Detection Yanjun Liu Wenming Yang 3DPC 107 1 0 13 Feb 2023
Multiscale Graph Neural Network Autoencoders for Interpretable Scientific Machine Learning Shivam Barwey Varun Shankar V. Viswanathan R. Maulik AI4CE 97 27 0 13 Feb 2023
Graph Neural Network-Inspired Kernels for Gaussian Processes in Semi-Supervised Learning Zehao Niu M. Anitescu Jing Chen BDL 45 5 0 12 Feb 2023
Data efficiency and extrapolation trends in neural network interatomic potentials Joshua A Vita Daniel Schwalbe-Koda 75 17 0 12 Feb 2023
Distributional GFlowNets with Quantile Flows Dinghuai Zhang L. Pan Ricky T. Q. Chen Aaron Courville Yoshua Bengio 96 28 0 11 Feb 2023
Is Distance Matrix Enough for Geometric Deep Learning? Zian Li Xiyuan Wang Yinan Huang Muhan Zhang 73 19 0 11 Feb 2023
A Survey on Spectral Graph Neural Networks Deyu Bo Xiao Wang Yang Liu Yuan Fang Yawen Li Chuan Shi 116 29 0 11 Feb 2023
Dual Algorithmic Reasoning Danilo Numeroso D. Bacciu Petar Velickovic 76 19 0 09 Feb 2023
Generalization in Graph Neural Networks: Improved PAC-Bayesian Bounds on Graph Diffusion Haotian Ju Dongyue Li Aneesh Sharma Hongyang R. Zhang 70 41 0 09 Feb 2023
Attending to Graph Transformers Luis Muller Mikhail Galkin Christopher Morris Ladislav Rampášek 106 93 0 08 Feb 2023
Taming Local Effects in Graph-based Spatiotemporal Forecasting Andrea Cini Ivan Marisca Daniele Zambon Cesare Alippi AI4TS 82 36 0 08 Feb 2023
Sample-efficient Multi-objective Molecular Optimization with GFlowNets Yiheng Zhu Jialun Wu Chaowen Hu Jiahuan Yan Chang-Yu Hsieh Tingjun Hou Jian Wu 118 36 0 08 Feb 2023
Multi-Scale Message Passing Neural PDE Solvers Léonard Equer T. Konstantin Rusch Siddhartha Mishra AI4CE 92 13 0 07 Feb 2023
Linear-scaling kernels for protein sequences and small molecules outperform deep learning while providing uncertainty quantitation and improved interpretability J. Parkinson Wen Wang BDL 66 9 0 07 Feb 2023
Heterophily-Aware Graph Attention Network Junfu Wang Yuanfang Guo Liang Yang Yun-an Wang 74 4 0 07 Feb 2023
An entity-guided text summarization framework with relational heterogeneous graph neural network Jingqiang Chen 65 6 0 07 Feb 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 119 8 0 06 Feb 2023
On Over-Squashing in Message Passing Neural Networks: The Impact of Width, Depth, and Topology Francesco Di Giovanni Lorenzo Giusti Federico Barbero Giulia Luise Pietro Lio Michael M. Bronstein 158 121 0 06 Feb 2023
Curriculum Graph Machine Learning: A Survey Haoyang Li Xin Eric Wang Wenwu Zhu 98 16 0 06 Feb 2023
Spectral Augmentations for Graph Contrastive Learning Amur Ghose Yingxue Zhang Jianye Hao Mark Coates 92 9 0 06 Feb 2023
Collective Robustness Certificates: Exploiting Interdependence in Graph Neural Networks Jan Schuchardt Aleksandar Bojchevski Johannes Gasteiger Stephan Günnemann AAML 70 26 0 06 Feb 2023
Deep Graph-Level Clustering Using Pseudo-Label-Guided Mutual Information Maximization Network Jinyu Cai Yi Han Wenzhong Guo Jicong Fan 89 9 0 05 Feb 2023
Adversarial Learning Data Augmentation for Graph Contrastive Learning in Recommendation Junjie Huang Qi Cao Ruobing Xie Shaoliang Zhang Feng Xia Huawei Shen Xueqi Cheng 41 9 0 05 Feb 2023
A Theory of Link Prediction via Relational Weisfeiler-Leman on Knowledge Graphs Xingyue Huang Miguel Romero .Ismail .Ilkan Ceylan Pablo Barceló 73 27 0 04 Feb 2023
GRANDE: a neural model over directed multigraphs with application to anti-money laundering Ruofan Wu Boqun Ma Hong Jin Wenlong Zhao Weiqiang Wang Tianyi Zhang 49 1 0 04 Feb 2023
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction Christopher Fifty Joseph M. Paggi Ehsan Amid J. Leskovec R. Dror AI4CE 83 0 0 04 Feb 2023
HDFormer: High-order Directed Transformer for 3D Human Pose Estimation Hanyuan Chen Ju He Wangmeng Xiang Zhi-Qi Cheng Wen Liu Han Liu Bin Luo Yifeng Geng Xuansong Xie ViT 123 35 0 03 Feb 2023
Ordered GNN: Ordering Message Passing to Deal with Heterophily and Over-smoothing Yunchong Song Cheng Zhou Xinbing Wang Zhouhan Lin 109 72 0 03 Feb 2023
Double Equivariance for Inductive Link Prediction for Both New Nodes and New Relation Types Jianfei Gao Yangze Zhou Jincheng Zhou Bruno Ribeiro 111 13 0 02 Feb 2023
Neural Common Neighbor with Completion for Link Prediction Xiyuan Wang Hao-Ting Yang Muhan Zhang GNN LRM 145 56 0 02 Feb 2023
MTP-GO: Graph-Based Probabilistic Multi-Agent Trajectory Prediction with Neural ODEs Theodor Westny Joel Oskarsson Björn Olofsson Erik Frisk 146 38 0 01 Feb 2023
Task Placement and Resource Allocation for Edge Machine Learning: A GNN-based Multi-Agent Reinforcement Learning Paradigm Yihong Li Xiaoxi Zhang Tian Zeng Jingpu Duan Chuanxi Wu Di Wu Xu Chen 75 19 0 01 Feb 2023