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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
3D Equivariant Graph Implicit Functions Yunlu Chen Basura Fernando Hakan Bilen Matthias Nießner E. Gavves 3DPC 86 25 0 31 Mar 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 175 628 0 31 Mar 2022
Message Passing Neural Networks for Hypergraphs Sajjad Heydari L. Livi GNN 79 13 0 31 Mar 2022
Hypergraph Convolutional Networks via Equivalency between Hypergraphs and Undirected Graphs Jiying Zhang Fuyang Li Xi Xiao Tingyang Xu Yu Rong Junzhou Huang Yatao Bian GNN 72 24 0 31 Mar 2022
When Physics Meets Machine Learning: A Survey of Physics-Informed Machine Learning Chuizheng Meng Sungyong Seo Defu Cao Sam Griesemer Yan Liu PINN AI4CE 131 59 0 31 Mar 2022
Learning of Global Objective for Network Flow in Multi-Object Tracking Shuaiyang Li Yu Kong Hamid Rezatofighi VOT 96 20 0 30 Mar 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 69 5 0 30 Mar 2022
Neighbor Enhanced Graph Convolutional Networks for Node Classification and Recommendation Hao Chen Zhong Huang Yue Xu Zengde Deng Feiran Huang Peng He Zhoujun Li GNN 61 52 0 30 Mar 2022
Graph Neural Networks in IoT: A Survey Guimin Dong Mingyue Tang Zhiyuan Wang Jiechao Gao Sikun Guo Lihua Cai Robert Gutierrez Brad Campbell Laura E. Barnes M. Boukhechba GNN AI4CE 95 107 0 29 Mar 2022
Graph Neural Networks are Dynamic Programmers Andrew Dudzik Petar Velickovic 121 65 0 29 Mar 2022
AUC Maximization in the Era of Big Data and AI: A Survey Tianbao Yang Yiming Ying 181 193 0 28 Mar 2022
Solving Disjunctive Temporal Networks with Uncertainty under Restricted Time-Based Controllability using Tree Search and Graph Neural Networks Kevin Osanlou J. Frank Andrei Bursuc Tristan Cazenave Éric Jacopin Christophe Guettier J. Benton AI4CE 66 2 0 28 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 190 91 0 28 Mar 2022
Equivariant Point Cloud Analysis via Learning Orientations for Message Passing Shitong Luo Jiahan Li Jiaqi Guan Yufeng Su Chaoran Cheng Jian-wei Peng Jianzhu Ma 3DPC 70 35 0 28 Mar 2022
Discovering Human-Object Interaction Concepts via Self-Compositional Learning Zhi Hou Baosheng Yu Dacheng Tao 92 19 0 27 Mar 2022
Benchmarking Deep AUROC Optimization: Loss Functions and Algorithmic Choices Dixian Zhu Xiaodong Wu Tianbao Yang 112 10 0 27 Mar 2022
A comparative analysis of Graph Neural Networks and commonly used machine learning algorithms on fake news detection Fahim Mahmud Mahi Md. Sadek Rayhan Mahdi Hasan Shuvo Islam Sadia Md. Kishor Morol GNN 49 13 0 26 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 144 40 0 25 Mar 2022
LHNN: Lattice Hypergraph Neural Network for VLSI Congestion Prediction Bo-Lan Wang Guibao Shen Dong Li Jianye Hao Wulong Liu Yu Huang Hongzhong Wu Yibo Lin Guangyong Chen Pheng Ann Heng 171 39 0 24 Mar 2022
Graph Neural Networks in Particle Physics: Implementations, Innovations, and Challenges S. Thais P. Calafiura G. Chachamis G. Dezoort Javier Mauricio Duarte S. Ganguly Michael Kagan D. Murnane Mark S. Neubauer K. Terao PINN AI4CE 125 31 0 23 Mar 2022
Twin Weisfeiler-Lehman: High Expressive GNNs for Graph Classification Zhaohui Wang Qi Cao Huawei Shen Bingbing Xu Xueqi Cheng 74 2 0 22 Mar 2022
Exploring High-Order Structure for Robust Graph Structure Learning Guangqian Yang Yibing Zhan Jinlong Li Baosheng Yu Liu Liu Fengxiang He AAML 111 0 0 22 Mar 2022
Improving anatomical plausibility in medical image segmentation via hybrid graph neural networks: applications to chest x-ray analysis Nicolás Gaggion Lucas Mansilla Candelaria Mosquera Diego H. Milone Enzo Ferrante MedIm 75 41 0 21 Mar 2022
3D Human Pose Estimation Using Möbius Graph Convolutional Networks Niloofar Azizi Horst Possegger Emanuele Rodolà Horst Bischof 3DH 60 11 0 20 Mar 2022
Encoder-Decoder Architecture for Supervised Dynamic Graph Learning: A Survey Yuecai Zhu Fuyuan Lyu Chengming Hu X. Chen Xue Liu AI4TS AI4CE 98 21 0 20 Mar 2022
PACE: A Parallelizable Computation Encoder for Directed Acyclic Graphs Zehao Dong Muhan Zhang Fuhai Li Yixin Chen CML GNN 113 19 0 19 Mar 2022
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations Anuroop Sriram Abhishek Das Brandon M. Wood Siddharth Goyal C. L. Zitnick AI4CE 82 27 0 18 Mar 2022
Unified Line and Paragraph Detection by Graph Convolutional Networks Shuang Liu Renshen Wang Michalis Raptis Yasuhisa Fujii GNN 61 7 0 17 Mar 2022
On the expressive power of message-passing neural networks as global feature map transformers Floris Geerts Jasper Steegmans Jan Van den Bussche 50 6 0 17 Mar 2022
Graph Representation Learning with Individualization and Refinement Mohammed Haroon Dupty W. Lee 55 3 0 17 Mar 2022
Neural Enhanced Belief Propagation for Data Association in Multiobject Tracking Mingchao Liang Florian Meyer VOT 95 15 0 17 Mar 2022
AdaLoGN: Adaptive Logic Graph Network for Reasoning-Based Machine Reading Comprehension Xiao Li Gong Cheng Ziheng Chen Yawei Sun Yuzhong Qu NAI AI4CE 45 20 0 16 Mar 2022
Learning the Dynamics of Physical Systems from Sparse Observations with Finite Element Networks Marten Lienen Stephan Günnemann AI4TS 58 38 0 16 Mar 2022
FormNet: Structural Encoding beyond Sequential Modeling in Form Document Information Extraction Chen-Yu Lee Chun-Liang Li Timothy Dozat Vincent Perot Guolong Su Nan Hua Joshua Ainslie Renshen Wang Yasuhisa Fujii Tomas Pfister 96 79 0 16 Mar 2022
Supervised Contrastive Learning with Structure Inference for Graph Classification Hao Jia Junzhong Ji Minglong Lei 75 11 0 15 Mar 2022
Incorporating Heterophily into Graph Neural Networks for Graph Classification Jiayi Yang Sourav Medya Wei Ye 83 5 0 15 Mar 2022
Permutation Invariant Representations with Applications to Graph Deep Learning R. Balan Naveed Haghani M. Singh 72 27 0 14 Mar 2022
Simplicial Attention Neural Networks L. Giusti Claudio Battiloro P. Lorenzo S. Sardellitti Sergio Barbarossa 140 33 0 14 Mar 2022
Simulating Liquids with Graph Networks Jonathan Klimesch Philipp Holl Nils Thuerey GNN AI4CE 74 8 0 14 Mar 2022
Neural Message Passing for Objective-Based Uncertainty Quantification and Optimal Experimental Design Qihua Chen Xuejin Chen Hyun-Myung Woo Byung-Jun Yoon 69 2 0 14 Mar 2022
Protein Representation Learning by Geometric Structure Pretraining Zuobai Zhang Minghao Xu Arian R. Jamasb Vijil Chenthamarakshan A. Lozano Payel Das Jian Tang SSL 141 234 0 11 Mar 2022
Transferring Dual Stochastic Graph Convolutional Network for Facial Micro-expression Recognition Hui Tang Li Chai Wanli Lu CVBM 68 2 0 10 Mar 2022
SkinningNet: Two-Stream Graph Convolutional Neural Network for Skinning Prediction of Synthetic Characters Albert Mosella-Montoro Javier Ruiz-Hidalgo 3DH 184 16 0 09 Mar 2022
Representation, learning, and planning algorithms for geometric task and motion planning Beomjoon Kim Luke Shimanuki L. Kaelbling Tomás Lozano-Pérez 88 24 0 09 Mar 2022
Few-Sample Traffic Prediction with Graph Networks using Locale as Relational Inductive Biases Mingxiao Li Yihong Tang Wei-Ying Ma GNN AI4TS 80 10 0 08 Mar 2022
Non-equilibrium molecular geometries in graph neural networks Ali Raza E. Henle Xiaoli Z. Fern AI4CE 34 0 0 07 Mar 2022
Multivariate Time Series Forecasting with Latent Graph Inference Victor Garcia Satorras Syama Sundar Rangapuram Tim Januschowski AI4TS 94 30 0 07 Mar 2022
End-to-end video instance segmentation via spatial-temporal graph neural networks Tao Wang Ning Xu Kean Chen Weiyao Lin 71 24 0 07 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 186 525 0 06 Mar 2022
Zero-shot Transfer Learning within a Heterogeneous Graph via Knowledge Transfer Networks Minji Yoon John Palowitch Dustin Zelle Ziniu Hu Ruslan Salakhutdinov Bryan Perozzi 74 14 0 03 Mar 2022