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Neural Message Passing for Quantum Chemistry
v1v2 (latest)

Neural Message Passing for Quantum Chemistry

4 April 2017
Justin Gilmer
S. Schoenholz
Patrick F. Riley
Oriol Vinyals
George E. Dahl
ArXiv (abs)PDFHTML

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,579 papers shown
Title
Zero-shot Synthesis with Group-Supervised Learning
Zero-shot Synthesis with Group-Supervised Learning
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Sami Abu-El-Haija
Gan Xin
Laurent Itti
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Implicit Graph Neural Networks
Implicit Graph Neural Networks
Fangda Gu
Heng Chang
Wenwu Zhu
Somayeh Sojoudi
L. Ghaoui
GNN
106
150
0
14 Sep 2020
Finite Group Equivariant Neural Networks for Games
Finite Group Equivariant Neural Networks for Games
Oisín Carroll
Joeran Beel
61
1
0
10 Sep 2020
Transfer Graph Neural Networks for Pandemic Forecasting
Transfer Graph Neural Networks for Pandemic Forecasting
G. Panagopoulos
Giannis Nikolentzos
Michalis Vazirgiannis
65
7
0
10 Sep 2020
The Unbalanced Gromov Wasserstein Distance: Conic Formulation and
  Relaxation
The Unbalanced Gromov Wasserstein Distance: Conic Formulation and Relaxation
Thibault Séjourné
François-Xavier Vialard
Gabriel Peyré
OT
99
71
0
09 Sep 2020
Hierarchical Message-Passing Graph Neural Networks
Hierarchical Message-Passing Graph Neural Networks
Zhiqiang Zhong
Cheng-Te Li
Jun Pang
94
50
0
08 Sep 2020
GraphNorm: A Principled Approach to Accelerating Graph Neural Network
  Training
GraphNorm: A Principled Approach to Accelerating Graph Neural Network Training
Tianle Cai
Shengjie Luo
Keyulu Xu
Di He
Tie-Yan Liu
Liwei Wang
GNN
108
167
0
07 Sep 2020
Scalar Coupling Constant Prediction Using Graph Embedding Local
  Attention Encoder
Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder
Caiqing Jian
Xinyu Cheng
Jian Zhang
Lihui Wang
24
2
0
07 Sep 2020
Permutation-equivariant and Proximity-aware Graph Neural Networks with
  Stochastic Message Passing
Permutation-equivariant and Proximity-aware Graph Neural Networks with Stochastic Message Passing
Ziwei Zhang
Chenhao Niu
Peng Cui
Jian Pei
Bo Zhang
Wenwu Zhu
68
2
0
05 Sep 2020
Rethinking Graph Regularization for Graph Neural Networks
Rethinking Graph Regularization for Graph Neural Networks
Han Yang
Kaili Ma
James Cheng
AI4CE
82
74
0
04 Sep 2020
Say No to the Discrimination: Learning Fair Graph Neural Networks with
  Limited Sensitive Attribute Information
Say No to the Discrimination: Learning Fair Graph Neural Networks with Limited Sensitive Attribute Information
Enyan Dai
Suhang Wang
FaML
127
248
0
03 Sep 2020
Learning from Protein Structure with Geometric Vector Perceptrons
Learning from Protein Structure with Geometric Vector Perceptrons
Bowen Jing
Stephan Eismann
Patricia Suriana
Raphael J. L. Townshend
R. Dror
GNN3DV
92
496
0
03 Sep 2020
Efficient, Direct, and Restricted Black-Box Graph Evasion Attacks to
  Any-Layer Graph Neural Networks via Influence Function
Efficient, Direct, and Restricted Black-Box Graph Evasion Attacks to Any-Layer Graph Neural Networks via Influence Function
Binghui Wang
Tianxiang Zhou
Min Lin
Pan Zhou
Ang Li
Meng Pang
H. Li
Yiran Chen
AAML
146
20
0
01 Sep 2020
Cross-modal Knowledge Reasoning for Knowledge-based Visual Question
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Cross-modal Knowledge Reasoning for Knowledge-based Visual Question Answering
Jiahao Yu
Zihao Zhu
Yujing Wang
Weifeng Zhang
Yue Hu
Jianlong Tan
74
100
0
31 Aug 2020
Distance Encoding: Design Provably More Powerful Neural Networks for
  Graph Representation Learning
Distance Encoding: Design Provably More Powerful Neural Networks for Graph Representation Learning
Pan Li
Yanbang Wang
Hongwei Wang
J. Leskovec
GNN
101
12
0
31 Aug 2020
Langevin Cooling for Domain Translation
Langevin Cooling for Domain Translation
Vignesh Srinivasan
Klaus-Robert Muller
Wojciech Samek
Shinichi Nakajima
74
1
0
31 Aug 2020
Lymph Node Gross Tumor Volume Detection in Oncology Imaging via
  Relationship Learning Using Graph Neural Network
Lymph Node Gross Tumor Volume Detection in Oncology Imaging via Relationship Learning Using Graph Neural Network
Chun-Hung Chao
Zhuotun Zhu
Dazhou Guo
K. Yan
T. Ho
...
Jing Xiao
Alan Yuille
Min Sun
Le Lu
D. Jin
69
28
0
29 Aug 2020
Efficient Robustness Certificates for Discrete Data: Sparsity-Aware
  Randomized Smoothing for Graphs, Images and More
Efficient Robustness Certificates for Discrete Data: Sparsity-Aware Randomized Smoothing for Graphs, Images and More
Aleksandar Bojchevski
Johannes Klicpera
Stephan Günnemann
AAML
118
87
0
29 Aug 2020
CORAL: COde RepresentAtion Learning with Weakly-Supervised Transformers
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CORAL: COde RepresentAtion Learning with Weakly-Supervised Transformers for Analyzing Data Analysis
Ashley Ge Zhang
Michael Merrill
Yang Liu
Jeffrey Heer
Tim Althoff
ViT
65
13
0
28 Aug 2020
Graph Convolutional Neural Networks with Node Transition
  Probability-based Message Passing and DropNode Regularization
Graph Convolutional Neural Networks with Node Transition Probability-based Message Passing and DropNode Regularization
T. Do
Duc Minh Nguyen
Giannis Bekoulis
Adrian Munteanu
Nikos Deligiannis
57
38
0
28 Aug 2020
Pre-training of Graph Neural Network for Modeling Effects of Mutations
  on Protein-Protein Binding Affinity
Pre-training of Graph Neural Network for Modeling Effects of Mutations on Protein-Protein Binding Affinity
Xianggen Liu
Yunan Luo
Sen Song
Jian-wei Peng
81
106
0
28 Aug 2020
Graph Neural Network Architecture Search for Molecular Property
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Graph Neural Network Architecture Search for Molecular Property Prediction
Shengli Jiang
Prasanna Balaprakash
GNNAI4CE
44
34
0
27 Aug 2020
Simplifying Architecture Search for Graph Neural Network
Simplifying Architecture Search for Graph Neural Network
Huan Zhao
Lanning Wei
Quanming Yao
GNNAI4CE
73
53
0
26 Aug 2020
FeatGraph: A Flexible and Efficient Backend for Graph Neural Network
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FeatGraph: A Flexible and Efficient Backend for Graph Neural Network Systems
Yuwei Hu
Zihao Ye
Minjie Wang
Jiali Yu
Da Zheng
Mu Li
Zheng Zhang
Zhiru Zhang
Yida Wang
GNN
114
81
0
26 Aug 2020
GraphSAIL: Graph Structure Aware Incremental Learning for Recommender
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GraphSAIL: Graph Structure Aware Incremental Learning for Recommender Systems
Yishi Xu
Yingxue Zhang
Wei Guo
Huifeng Guo
Ruiming Tang
Mark Coates
CLL
92
82
0
25 Aug 2020
Tree Structure-Aware Graph Representation Learning via Integrated
  Hierarchical Aggregation and Relational Metric Learning
Tree Structure-Aware Graph Representation Learning via Integrated Hierarchical Aggregation and Relational Metric Learning
Ziyue Qiao
Pengyang Wang
Yanjie Fu
Yi Du
P. Wang
Yuanchun Zhou
59
18
0
23 Aug 2020
Variational Autoencoder for Anti-Cancer Drug Response Prediction
Variational Autoencoder for Anti-Cancer Drug Response Prediction
Hongyuan Dong
Jiaqing Xie
Zhi Jing
Dexin Ren
DRL
63
14
0
22 Aug 2020
Training Matters: Unlocking Potentials of Deeper Graph Convolutional
  Neural Networks
Training Matters: Unlocking Potentials of Deeper Graph Convolutional Neural Networks
Sitao Luan
Mingde Zhao
Xiao-Wen Chang
Doina Precup
GNN
68
10
0
20 Aug 2020
Parallel Extraction of Long-term Trends and Short-term Fluctuation
  Framework for Multivariate Time Series Forecasting
Parallel Extraction of Long-term Trends and Short-term Fluctuation Framework for Multivariate Time Series Forecasting
Yida Huang
Ziheng Duan
Haoyan Xu
Jie Feng
Anni Ren
Pengyu Song
Xiaoqian Wang
AI4TS
43
4
0
18 Aug 2020
Learning Graph Edit Distance by Graph Neural Networks
Learning Graph Edit Distance by Graph Neural Networks
Pau Riba
Andreas Fischer
Josep Lladós
Alicia Fornés
GNN
63
23
0
17 Aug 2020
V2VNet: Vehicle-to-Vehicle Communication for Joint Perception and
  Prediction
V2VNet: Vehicle-to-Vehicle Communication for Joint Perception and Prediction
Tsun-Hsuan Wang
S. Manivasagam
Ming Liang
Binh Yang
Wenyuan Zeng
James Tu
R. Urtasun
76
402
0
17 Aug 2020
ConsNet: Learning Consistency Graph for Zero-Shot Human-Object
  Interaction Detection
ConsNet: Learning Consistency Graph for Zero-Shot Human-Object Interaction Detection
Ye Liu
Junsong Yuan
Chang Wen Chen
255
83
0
14 Aug 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular
  Optimization
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization
Chaojie Ji
Yijia Zheng
Ruxin Wang
Yunpeng Cai
Hongyan Wu
82
18
0
14 Aug 2020
A community-powered search of machine learning strategy space to find
  NMR property prediction models
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm
W. Gerrard
Brandon M. Anderson
Shaojie Bai
Sunghwan Choi
...
A. Torrubia
Devin Willmott
C. Butts
David R. Glowacki
Kaggle participants
46
17
0
13 Aug 2020
LGNN: A Context-aware Line Segment Detector
LGNN: A Context-aware Line Segment Detector
Quan Meng
Jiakai Zhang
Qiang Hu
Xuming He
Jingyi Yu
62
25
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Quaternion Graph Neural Networks
Quaternion Graph Neural Networks
Dai Quoc Nguyen
T. Nguyen
Dinh Q. Phung
GNN
81
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12 Aug 2020
Degree-Quant: Quantization-Aware Training for Graph Neural Networks
Degree-Quant: Quantization-Aware Training for Graph Neural Networks
Shyam A. Tailor
Javier Fernandez-Marques
Nicholas D. Lane
GNNMQ
82
145
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Multivariate Relations Aggregation Learning in Social Networks
Multivariate Relations Aggregation Learning in Social Networks
Jin Xu
Shuo Yu
Keyi Sun
Jing Ren
I. Lee
Shirui Pan
Xiwei Xu
44
39
0
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A Technique for Determining Relevance Scores of Process Activities using
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A Technique for Determining Relevance Scores of Process Activities using Graph-based Neural Networks
M. Stierle
Sven Weinzierl
Maximilian Harl
Martin Matzner
30
17
0
07 Aug 2020
Dynamic Emotion Modeling with Learnable Graphs and Graph Inception
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Dynamic Emotion Modeling with Learnable Graphs and Graph Inception Network
A. Shirian
S. Tripathi
T. Guha
63
8
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The Emergence of Adversarial Communication in Multi-Agent Reinforcement
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The Emergence of Adversarial Communication in Multi-Agent Reinforcement Learning
J. Blumenkamp
Amanda Prorok
AAMLAI4CE
96
59
0
06 Aug 2020
Graph Convolution with Low-rank Learnable Local Filters
Graph Convolution with Low-rank Learnable Local Filters
Xiuyuan Cheng
Zichen Miao
Qiang Qiu
GNN
36
0
0
04 Aug 2020
Peer-inspired Student Performance Prediction in Interactive Online
  Question Pools with Graph Neural Network
Peer-inspired Student Performance Prediction in Interactive Online Question Pools with Graph Neural Network
Haotian Li
Huan Wei
Yong Wang
Yangqiu Song
Huamin Qu
AI4Ed
162
32
0
04 Aug 2020
Jointly Cross- and Self-Modal Graph Attention Network for Query-Based
  Moment Localization
Jointly Cross- and Self-Modal Graph Attention Network for Query-Based Moment Localization
Daizong Liu
Xiaoye Qu
Xiao-Yang Liu
Jianfeng Dong
Pan Zhou
Zichuan Xu
92
129
0
04 Aug 2020
Structural Plan of Indoor Scenes with Personalized Preferences
Structural Plan of Indoor Scenes with Personalized Preferences
Xinhan Di
Pengqian Yu
Hong Zhu
Lei Cai
Qiuyan Sheng
Changyu Sun
3DV
72
5
0
04 Aug 2020
Detecting Beneficial Feature Interactions for Recommender Systems
Detecting Beneficial Feature Interactions for Recommender Systems
Yixin Su
Rui Zhang
S. Erfani
Zhenghua Xu
120
75
0
02 Aug 2020
Hierarchical Protein Function Prediction with Tail-GNNs
Hierarchical Protein Function Prediction with Tail-GNNs
Stefan Spalević
Petar Velivcković
Jovana Kovavcević
Mladen Nikolic
AI4CE
66
5
0
24 Jul 2020
A Survey on Graph Neural Networks for Knowledge Graph Completion
A Survey on Graph Neural Networks for Knowledge Graph Completion
Siddhant Arora
152
67
0
24 Jul 2020
The expressive power of kth-order invariant graph networks
The expressive power of kth-order invariant graph networks
Floris Geerts
176
38
0
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Coarse Graining Molecular Dynamics with Graph Neural Networks
Coarse Graining Molecular Dynamics with Graph Neural Networks
B. Husic
N. Charron
Dominik Lemm
Jiang Wang
Adria Pérez
...
Yaoyi Chen
Simon Olsson
Gianni De Fabritiis
Frank Noé
C. Clementi
AI4CE
125
162
0
22 Jul 2020
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