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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
KGTN-ens: Few-Shot Image Classification with Knowledge Graph Ensembles Dominik Filipiak A. Fensel A. Filipowska 72 1 0 06 Nov 2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 59 5 0 04 Nov 2022
Geometry-Complete Perceptron Networks for 3D Molecular Graphs Alex Morehead Jianlin Cheng GNN 3DV AI4CE 86 12 0 04 Nov 2022
Weisfeiler and Leman go Hyperbolic: Learning Distance Preserving Node Representations Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis 57 8 0 04 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 75 2 0 03 Nov 2022
Scalable Multi-Agent Reinforcement Learning through Intelligent Information Aggregation Siddharth Nayak Kenneth M. F. Choi Wenqi Ding Sydney I. Dolan Karthik Gopalakrishnan H. Balakrishnan 76 32 0 03 Nov 2022
Graph-Based Multi-Camera Soccer Player Tracker J. Komorowski Grzegorz Kurzejamski 71 3 0 03 Nov 2022
Grounding Scene Graphs on Natural Images via Visio-Lingual Message Passing Aditay Tripathi Anand Mishra Anirban Chakraborty 58 2 0 03 Nov 2022
Towards Better Out-of-Distribution Generalization of Neural Algorithmic Reasoning Tasks Sadegh Mahdavi Kevin Swersky Thomas Kipf Milad Hashemi Christos Thrampoulidis Renjie Liao LRM OOD NAI 104 26 0 01 Nov 2022
Distributed Graph Neural Network Training: A Survey Yingxia Shao Hongzheng Li Xizhi Gu Hongbo Yin Yawen Li Xupeng Miao Wentao Zhang Tengjiao Wang Lei Chen GNN AI4CE 136 65 0 01 Nov 2022
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings 85 19 0 31 Oct 2022
PAGE: Prototype-Based Model-Level Explanations for Graph Neural Networks Yong-Min Shin Sun-Woo Kim Won-Yong Shin 90 7 0 31 Oct 2022
Changes from Classical Statistics to Modern Statistics and Data Science Kai Zhang Shan-Yu Liu M. Xiong 92 0 0 30 Oct 2022
DyG2Vec: Efficient Representation Learning for Dynamic Graphs Mohammad Ali Alomrani Mahdi Biparva Yingxue Zhang Mark Coates AI4TS 79 3 0 30 Oct 2022
A Comparative Study of Graph Neural Networks for Shape Classification in Neuroimaging N. Shehata Wulfie Bain Ben Glocker 112 2 0 29 Oct 2022
Leveraging Orbital Information and Atomic Feature in Deep Learning Model Xiangru Yang 90 0 0 29 Oct 2022
Physics-aware Graph Neural Network for Accurate RNA 3D Structure Prediction Shuo-feng Zhang Yang Liu Lei Xie 92 5 0 28 Oct 2022
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids Yang Zhong Hongyu Yu Mao Su X. Gong H. Xiang 105 42 0 28 Oct 2022
Generalized Laplacian Positional Encoding for Graph Representation Learning Sohir Maskey Alipanah Parviz Maximilian Thiessen Hannes Stärk Ylli Sadikaj Haggai Maron AI4CE 101 18 0 28 Oct 2022
GraphMAD: Graph Mixup for Data Augmentation using Data-Driven Convex Clustering Madeline Navarro Santiago Segarra 76 9 0 27 Oct 2022
Training Graph Neural Networks on Growing Stochastic Graphs J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 83 8 0 27 Oct 2022
Explaining the Explainers in Graph Neural Networks: a Comparative Study Antonio Longa Steve Azzolin G. Santin G. Cencetti Pietro Lio Bruno Lepri Andrea Passerini 113 31 0 27 Oct 2022
End-to-End Pareto Set Prediction with Graph Neural Networks for Multi-objective Facility Location Shiqing Liu Xueming Yan Yaochu Jin 74 9 0 27 Oct 2022
Predicting Protein-Ligand Binding Affinity with Equivariant Line Graph Network Yi Yi Xu Wan Kangfei Zhao Ou-Yang Le Pei-Ying Zhao 70 1 0 27 Oct 2022
Generalized Laplacian Regularized Framelet Graph Neural Networks Zhiqi Shao Andi Han Dai Shi A. Vasnev Junbin Gao 83 0 0 27 Oct 2022
Learning to predict arbitrary quantum processes Hsin-Yuan Huang Sitan Chen J. Preskill 110 65 0 26 Oct 2022
Learning to Configure Computer Networks with Neural Algorithmic Reasoning Luca Beurer-Kellner Martin Vechev Laurent Vanbever Petar Velickovic 38 19 0 26 Oct 2022
Meta-node: A Concise Approach to Effectively Learn Complex Relationships in Heterogeneous Graphs Jiwoong Park Jisu Jeong Kyungmin Kim Hawook Jeong 42 1 0 26 Oct 2022
Teal: Learning-Accelerated Optimization of WAN Traffic Engineering Zhiying Xu Francis Y. Yan Rachee Singh Justin T. Chiu Alexander M. Rush Minlan Yu 89 50 0 25 Oct 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 158 229 0 24 Oct 2022
Transformers over Directed Acyclic Graphs Yu Luo Veronika Thost Lei Shi GNN AI4CE 146 20 0 24 Oct 2022
Unsupervised Graph Outlier Detection: Problem Revisit, New Insight, and Superior Method Yihong Huang Liping Wang Fan Zhang Xuemin Lin 91 25 0 24 Oct 2022
Self-supervised Graph-based Point-of-interest Recommendation Yongqian Li Tong Chen P. Zhang Zi Huang Hongzhi Yin 59 4 0 22 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 146 49 0 22 Oct 2022
Learning Feasibility of Factored Nonlinear Programs in Robotic Manipulation Planning Joaquim Ortiz de Haro Jung-Su Ha Danny Driess E. Karpas Marc Toussaint 77 2 0 22 Oct 2022
A Survey on Graph Counterfactual Explanations: Definitions, Methods, Evaluation, and Research Challenges Mario Alfonso Prado-Romero Bardh Prenkaj Giovanni Stilo F. Giannotti CML 147 34 0 21 Oct 2022
HCL: Improving Graph Representation with Hierarchical Contrastive Learning Jun Wang Weixun Li Changyu Hou Xin Tang Yixuan Qiao Rui Fang Pengyong Li Peng Gao Guowang Xie 66 1 0 21 Oct 2022
Graph Coloring via Neural Networks for Haplotype Assembly and Viral Quasispecies Reconstruction Hansheng Xue Vaibhav Rajan Yu Lin 104 5 0 21 Oct 2022
GLCC: A General Framework for Graph-Level Clustering Wei Ju Yiyang Gu Binqi Chen Gongbo Sun Yifang Qin Xing Liu Xiao Luo Ming Zhang 101 42 0 21 Oct 2022
gSuite: A Flexible and Framework Independent Benchmark Suite for Graph Neural Network Inference on GPUs Taha Tekdogan Serkan Göktas Ayse Yilmazer-Metin 65 0 0 20 Oct 2022
Maximum Common Subgraph Guided Graph Retrieval: Late and Early Interaction Networks Indradyumna Roy Soumen Chakrabarti A. De GNN 67 6 0 20 Oct 2022
GraphCSPN: Geometry-Aware Depth Completion via Dynamic GCNs Xin Liu Xiaofei Shao Boqian Wang Yali Li Shengjin Wang GNN 89 33 0 19 Oct 2022
Extending Graph Transformers with Quantum Computed Aggregation Slimane Thabet Romain Fouilland L. Henriet GNN 50 3 0 19 Oct 2022
EGG-GAE: scalable graph neural networks for tabular data imputation Lev Telyatnikov Simone Scardapane GNN 65 14 0 19 Oct 2022
On Classification Thresholds for Graph Attention with Edge Features Kimon Fountoulakis Dake He Silvio Lattanzi Bryan Perozzi Anton Tsitsulin Shenghao Yang GNN 106 6 0 18 Oct 2022
Anti-Symmetric DGN: a stable architecture for Deep Graph Networks Alessio Gravina D. Bacciu Claudio Gallicchio GNN 104 58 0 18 Oct 2022
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction Yuancheng Sun Yimeng Chen Weizhi Ma Wenhao Huang Kang Liu Zhiming Ma Wei-Ying Ma Yanyan Lan 95 7 0 18 Oct 2022
SA-MLP: Distilling Graph Knowledge from GNNs into Structure-Aware MLP Jie Chen Shouzhen Chen Mingyuan Bai Junbin Gao Junping Zhang Jian Pu 90 10 0 18 Oct 2022
A Practical, Progressively-Expressive GNN Lingxiao Zhao Louis Härtel Neil Shah Leman Akoglu 94 18 0 18 Oct 2022
FIMP: Foundation Model-Informed Message Passing for Graph Neural Networks S. Rizvi Nazreen Pallikkavaliyaveetil David Zhang Zhuoyang Lyu Nhi Nguyen ... Amin Karbasi Rex Ying Maria Brbić Rahul M. Dhodapkar David van Dijk GNN AI4CE 23 1 0 17 Oct 2022