v1v2 (latest)

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
Graph Neural Network Based Node Deployment for Throughput Enhancement Yifei Yang Dongmian Zou Xiaofan He 75 5 0 19 Aug 2022
GSRFormer: Grounded Situation Recognition Transformer with Alternate Semantic Attention Refinement Zhi-Qi Cheng Qianwen Dai Siyao Li Teruko Mitamura Alexander G. Hauptmann 72 37 0 18 Aug 2022
Learning Program Representations with a Tree-Structured Transformer Wenhan Wang Kechi Zhang Ge Li Shangqing Liu Anran Li Zhi Jin Yang Liu 77 5 0 18 Aug 2022
Position-aware Structure Learning for Graph Topology-imbalance by Relieving Under-reaching and Over-squashing Qingyun Sun Jianxin Li Haonan Yuan Xingcheng Fu Hao Peng Cheng Ji Qian Li Philip S. Yu 85 41 0 17 Aug 2022
DPA-1: Pretraining of Attention-based Deep Potential Model for Molecular Simulation Duoduo Zhang Hangrui Bi Fu-Zhi Dai Wanrun Jiang Linfeng Zhang Han Wang AI4CE 84 43 0 17 Aug 2022
Learnable Filters for Geometric Scattering Modules Alexander Tong Frederik Wenkel Dhananjay Bhaskar Kincaid MacDonald Jackson D. Grady Michael Perlmutter Smita Krishnaswamy Guy Wolf 28 9 0 15 Aug 2022
ROLAND: Graph Learning Framework for Dynamic Graphs Jiaxuan You Tianyu Du J. Leskovec AI4CE 98 184 0 15 Aug 2022
DisenHCN: Disentangled Hypergraph Convolutional Networks for Spatiotemporal Activity Prediction Yinfeng Li Chen Gao Quanming Yao Tong Li Depeng Jin Yong Li HAI 43 8 0 14 Aug 2022
Enhancing Graph Contrastive Learning with Node Similarity Hongliang Chi Yao Ma SSL 66 3 0 13 Aug 2022
Revisiting Adversarial Attacks on Graph Neural Networks for Graph Classification Xin Eric Wang Heng Chang Beini Xie Tian Bian Shiji Zhou Daixin Wang Qing Cui Wenwu Zhu AAML 94 10 0 13 Aug 2022
EEGNN: Edge Enhanced Graph Neural Network with a Bayesian Nonparametric Graph Model Yirui Liu Xinghao Qiao Liying Wang Jessica Lam BDL 88 3 0 12 Aug 2022
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions Lihang Liu Donglong He Xiaomin Fang Shanzhuo Zhang Fan Wang Jingzhou He Hua Wu 150 4 0 11 Aug 2022
Path-aware Siamese Graph Neural Network for Link Prediction Jingsong Lv Zhao Li Hongyang Chen Yao Qi Chunqi Wu 75 3 0 10 Aug 2022
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction Atia Hamidizadeh Tony Shen Martin Ester DRL 153 0 0 10 Aug 2022
Motif-based Graph Representation Learning with Application to Chemical Molecules Yifei Wang Shiyang Chen Guobin Chen Ethan Shurberg Hang Liu Pengyu Hong GNN 64 14 0 09 Aug 2022
Neural Message Passing for Visual Relationship Detection Yue Hu Siheng Chen Xu Chen Ya Zhang Xiao Gu 89 17 0 08 Aug 2022
Oversquashing in GNNs through the lens of information contraction and graph expansion P. Banerjee Kedar Karhadkar Yu Guang Wang Uri Alon Guido Montúfar 58 46 0 06 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 127 422 0 05 Aug 2022
GNN4REL: Graph Neural Networks for Predicting Circuit Reliability Degradation Lilas Alrahis J. Knechtel F. Klemme H. Amrouch Ozgur Sinanoglu 52 23 0 04 Aug 2022
PolarMOT: How Far Can Geometric Relations Take Us in 3D Multi-Object Tracking? Aleksandr Kim Guillem Brasó Aljosa Osep Laura Leal-Taixé 3DPC 98 51 0 03 Aug 2022
Robust Graph Neural Networks using Weighted Graph Laplacian Bharat Runwal Vivek Sandeep Kumar AAML OOD 60 5 0 03 Aug 2022
Curvature-informed multi-task learning for graph networks Alexander New M. Pekala Nam Q. Le Janna Domenico C. Piatko Christopher D. Stiles 57 4 0 02 Aug 2022
Approximate Bayesian Neural Operators: Uncertainty Quantification for Parametric PDEs Emilia Magnani Nicholas Kramer Runa Eschenhagen Lorenzo Rosasco Philipp Hennig UQCV BDL 64 13 0 02 Aug 2022
Graph Neural Network with Local Frame for Molecular Potential Energy Surface Xiyuan Wang Muhan Zhang 80 12 0 01 Aug 2022
Graph Neural Networks for Channel Decoding Sebastian Cammerer J. Hoydis Fayçal Ait Aoudia Alexander Keller GNN 109 28 0 29 Jul 2022
Deep Reinforcement Learning for System-on-Chip: Myths and Realities Tegg Taekyong Sung Bo Ryu 42 3 0 29 Jul 2022
Learning Personalized Representations using Graph Convolutional Network Hongyu Shen Jinoh Oh Shuai Zhao Guoyin Wang Taraneh Taghavi Sungjin Lee GNN AI4TS 48 1 0 28 Jul 2022
Subgraph Neighboring Relations Infomax for Inductive Link Prediction on Knowledge Graphs Xiaohan Xu Peng Zhang Yongquan He Chengpeng Chao Chaoyang Yan 108 60 0 28 Jul 2022
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction Artur M. Schweidtmann Jan G. Rittig Jana M. Weber Martin Grohe Manuel Dahmen K. Leonhard Alexander Mitsos 65 27 0 27 Jul 2022
Encoding Concepts in Graph Neural Networks Lucie Charlotte Magister Pietro Barbiero Dmitry Kazhdan F. Siciliano Gabriele Ciravegna Fabrizio Silvestri M. Jamnik Pietro Lio 86 21 0 27 Jul 2022
Learning Hyper Label Model for Programmatic Weak Supervision Renzhi Wu Sheng Chen Jieyu Zhang Xu Chu 130 17 0 27 Jul 2022
Planning and Learning: Path-Planning for Autonomous Vehicles, a Review of the Literature Kevin Osanlou Christophe Guettier Tristan Cazenave Éric Jacopin 78 3 0 26 Jul 2022
Graph Neural Network and Spatiotemporal Transformer Attention for 3D Video Object Detection from Point Clouds Junbo Yin Jianbing Shen Xin Gao David J. Crandall Ruigang Yang 3DPC ViT 119 61 0 26 Jul 2022
Learning Hierarchical Protein Representations via Complete 3D Graph Networks Limei Wang Haoran Liu Yi Liu Jerry Kurtin Shuiwang Ji GNN 75 60 0 26 Jul 2022
Graph neural networks for the prediction of molecular structure-property relationships Jan G. Rittig Qing-Bin Gao Manuel Dahmen Alexander Mitsos Artur M. Schweidtmann AI4CE 69 11 0 25 Jul 2022
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networks Laura Stops Roel Leenhouts Qitong Gao Artur M. Schweidtmann AI4CE 61 30 0 25 Jul 2022
Analysis and Optimization of GNN-Based Recommender Systems on Persistent Memory Yuwei Hu Jiajie Li Zhongming Yu Zhiru Zhang GNN 83 0 0 25 Jul 2022
Distributed Nonlinear State Estimation in Electric Power Systems using Graph Neural Networks O. Kundacina M. Cosovic D. Mišković D. Vukobratović 59 4 0 23 Jul 2022
MISO: Exploiting Multi-Instance GPU Capability on Multi-Tenant Systems for Machine Learning Baolin Li Tirthak Patel S. Samsi V. Gadepally Devesh Tiwari 73 57 0 23 Jul 2022
Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules J. Choi Pei Zhang Kshitij Mehta Andrew E. Blanchard Massimiliano Lupo Pasini GNN AI4CE 103 10 0 22 Jul 2022
Densely Constrained Depth Estimator for Monocular 3D Object Detection Yingyan Li Yun-Chun Chen Jiawei He Zhaoxiang Zhang 3DPC MDE 112 33 0 20 Jul 2022
NeuralNEB -- Neural Networks can find Reaction Paths Fast Mathias Jacob Schreiner Arghya Bhowmik Tejs Vegge Peter Bjørn Jørgensen Ole Winther 125 26 0 20 Jul 2022
Learning Pedestrian Group Representations for Multi-modal Trajectory Prediction Inhwan Bae Jin-Hwi Park Hae-Gon Jeon 90 47 0 20 Jul 2022
Probable Domain Generalization via Quantile Risk Minimization Cian Eastwood Alexander Robey Shashank Singh Julius von Kügelgen Hamed Hassani George J. Pappas Bernhard Schölkopf OOD 123 68 0 20 Jul 2022
ViGAT: Bottom-up event recognition and explanation in video using factorized graph attention network Nikolaos Gkalelis Dimitrios Daskalakis Vasileios Mezaris 62 10 0 20 Jul 2022
Simplifying Clustering with Graph Neural Networks F. Bianchi 67 11 0 18 Jul 2022
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu AI4CE 101 49 0 18 Jul 2022
FunQG: Molecular Representation Learning Via Quotient Graphs H. Hajiabolhassan Zahra Taheri Ali Hojatnia Yavar Taheri Yeganeh 31 8 0 18 Jul 2022
Rewiring Networks for Graph Neural Network Training Using Discrete Geometry Jakub Bober Anthea Monod Emil Saucan K. Webster 88 16 0 16 Jul 2022
SVGraph: Learning Semantic Graphs from Instructional Videos Madeline Chantry Schiappa Yogesh S Rawat 63 4 0 16 Jul 2022