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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 / 3,253 papers shown
Title
Hierarchical Graph-to-Graph Translation for Molecules
Hierarchical Graph-to-Graph Translation for Molecules
Wengong Jin
Regina Barzilay
Tommi Jaakkola
55
16
0
11 Jun 2019
Position-aware Graph Neural Networks
Position-aware Graph Neural Networks
Jiaxuan You
Rex Ying
J. Leskovec
104
498
0
11 Jun 2019
A Two-Step Graph Convolutional Decoder for Molecule Generation
A Two-Step Graph Convolutional Decoder for Molecule Generation
Xavier Bresson
T. Laurent
78
61
0
08 Jun 2019
Machine Learning Prediction of Accurate Atomization Energies of Organic
  Molecules from Low-Fidelity Quantum Chemical Calculations
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations
Logan T. Ward
Ben Blaiszik
Ian Foster
R. Assary
B. Narayanan
L. Curtiss
AI4CE
56
40
0
07 Jun 2019
Cormorant: Covariant Molecular Neural Networks
Cormorant: Covariant Molecular Neural Networks
Brandon M. Anderson
Truong-Son Hy
Risi Kondor
139
426
0
06 Jun 2019
DEMO-Net: Degree-specific Graph Neural Networks for Node and Graph
  Classification
DEMO-Net: Degree-specific Graph Neural Networks for Node and Graph Classification
Jun Wu
Jingrui He
Jiejun Xu
GNN
163
201
0
05 Jun 2019
Break the Ceiling: Stronger Multi-scale Deep Graph Convolutional
  Networks
Break the Ceiling: Stronger Multi-scale Deep Graph Convolutional Networks
Sitao Luan
Mingde Zhao
Xiao-Wen Chang
Doina Precup
GNN
86
157
0
05 Jun 2019
Exact Combinatorial Optimization with Graph Convolutional Neural
  Networks
Exact Combinatorial Optimization with Graph Convolutional Neural Networks
Maxime Gasse
Didier Chételat
Nicola Ferroni
Laurent Charlin
Andrea Lodi
GNNCML
187
495
0
04 Jun 2019
Learning Transferable Cooperative Behavior in Multi-Agent Teams
Learning Transferable Cooperative Behavior in Multi-Agent Teams
Akshat Agarwal
Sumit Kumar
Katia Sycara
AI4CE
74
120
0
04 Jun 2019
Factor Graph Neural Network
Factor Graph Neural Network
Zhen Zhang
Fan Wu
Wee Sun Lee
GNN
60
18
0
03 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery
  of molecules
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
Niklas W. A. Gebauer
M. Gastegger
Kristof T. Schütt
164
211
0
02 Jun 2019
Pre-training of Graph Augmented Transformers for Medication
  Recommendation
Pre-training of Graph Augmented Transformers for Medication Recommendation
Junyuan Shang
Tengfei Ma
Cao Xiao
Jimeng Sun
94
291
0
02 Jun 2019
Graph WaveNet for Deep Spatial-Temporal Graph Modeling
Graph WaveNet for Deep Spatial-Temporal Graph Modeling
Zonghan Wu
Shirui Pan
Guodong Long
Jing Jiang
Chengqi Zhang
GNNAI4TS
99
2,208
0
31 May 2019
Explainability Techniques for Graph Convolutional Networks
Explainability Techniques for Graph Convolutional Networks
Federico Baldassarre
Hossein Azizpour
GNNFAtt
178
272
0
31 May 2019
Discriminative structural graph classification
Discriminative structural graph classification
Younjoo Seo
Andreas Loukas
Nathanael Perraudin
77
19
0
31 May 2019
Rethinking Table Recognition using Graph Neural Networks
Rethinking Table Recognition using Graph Neural Networks
S. Qasim
Hassan Mahmood
Faisal Shafait
GNNLMTD
52
13
0
31 May 2019
All SMILES Variational Autoencoder
All SMILES Variational Autoencoder
Zaccary Alperstein
Artem Cherkasov
J. Rolfe
DRL
74
38
0
30 May 2019
What Can Neural Networks Reason About?
What Can Neural Networks Reason About?
Keyulu Xu
Jingling Li
Mozhi Zhang
S. Du
Ken-ichi Kawarabayashi
Stefanie Jegelka
NAIAI4CE
110
248
0
30 May 2019
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph
  Kernels
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph Kernels
S. Du
Kangcheng Hou
Barnabás Póczós
Ruslan Salakhutdinov
Ruosong Wang
Keyulu Xu
142
276
0
30 May 2019
Graph Normalizing Flows
Graph Normalizing Flows
Jenny Liu
Aviral Kumar
Jimmy Ba
J. Kiros
Kevin Swersky
BDLGNNAI4CE
93
165
0
30 May 2019
Neural Consciousness Flow
Neural Consciousness Flow
Xiaoran Xu
Wei Feng
Zhiqing Sun
Zhihong Deng
GNNAI4CE
77
2
0
30 May 2019
Path-Augmented Graph Transformer Network
Path-Augmented Graph Transformer Network
Benson Chen
Regina Barzilay
Tommi Jaakkola
ViTGNN
67
59
0
29 May 2019
On the equivalence between graph isomorphism testing and function
  approximation with GNNs
On the equivalence between graph isomorphism testing and function approximation with GNNs
Zhengdao Chen
Soledad Villar
Lei Chen
Joan Bruna
116
283
0
29 May 2019
Strategies for Pre-training Graph Neural Networks
Strategies for Pre-training Graph Neural Networks
Weihua Hu
Bowen Liu
Joseph Gomes
Marinka Zitnik
Percy Liang
Vijay S. Pande
J. Leskovec
SSLAI4CE
133
1,419
0
29 May 2019
Hallucinating Optical Flow Features for Video Classification
Hallucinating Optical Flow Features for Video Classification
Yongyi Tang
Lin Ma
Lianqiang Zhou
49
19
0
28 May 2019
EEG-based Emotional Video Classification via Learning Connectivity
  Structure
EEG-based Emotional Video Classification via Learning Connectivity Structure
Soobeom Jang
Seong-Eun Moon
Jong-Seok Lee
31
16
0
28 May 2019
LatentGNN: Learning Efficient Non-local Relations for Visual Recognition
LatentGNN: Learning Efficient Non-local Relations for Visual Recognition
Songyang Zhang
Shipeng Yan
Xuming He
GNN
87
82
0
28 May 2019
Solving NP-Hard Problems on Graphs with Extended AlphaGo Zero
Solving NP-Hard Problems on Graphs with Extended AlphaGo Zero
Kenshi Abe
Zijian Xu
Issei Sato
Masashi Sugiyama
GNNAI4CE
82
55
0
28 May 2019
Towards Interpretable Sparse Graph Representation Learning with
  Laplacian Pooling
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling
Emmanuel Noutahi
Dominique Beaini
Julien Horwood
Sébastien Giguère
Prudencio Tossou
AI4CE
177
34
0
28 May 2019
Representation Learning for Dynamic Graphs: A Survey
Representation Learning for Dynamic Graphs: A Survey
Seyed Mehran Kazemi
Rishab Goel
Kshitij Jain
I. Kobyzev
Akshay Sethi
Peter Forsyth
Pascal Poupart
AI4TSAI4CEGNN
105
464
0
27 May 2019
Incidence Networks for Geometric Deep Learning
Incidence Networks for Geometric Deep Learning
Marjan Albooyeh
Daniele Bertolini
Siamak Ravanbakhsh
GNN
80
26
0
27 May 2019
Provably Powerful Graph Networks
Provably Powerful Graph Networks
Haggai Maron
Heli Ben-Hamu
Hadar Serviansky
Y. Lipman
148
583
0
27 May 2019
Graph Filtration Learning
Graph Filtration Learning
Christoph Hofer
Florian Graf
Bastian Rieck
Marc Niethammer
Roland Kwitt
125
102
0
27 May 2019
Sequential Graph Dependency Parser
Sequential Graph Dependency Parser
Sean Welleck
Kyunghyun Cho
34
0
0
27 May 2019
Demand Forecasting from Spatiotemporal Data with Graph Networks and
  Temporal-Guided Embedding
Demand Forecasting from Spatiotemporal Data with Graph Networks and Temporal-Guided Embedding
Doyup Lee
Suehun Jung
Yeongjae Cheon
Dongil Kim
Seungil You
AI4TS
54
6
0
26 May 2019
Compositional Fairness Constraints for Graph Embeddings
Compositional Fairness Constraints for Graph Embeddings
A. Bose
William L. Hamilton
FaML
116
259
0
25 May 2019
Approximation Ratios of Graph Neural Networks for Combinatorial Problems
Approximation Ratios of Graph Neural Networks for Combinatorial Problems
Ryoma Sato
M. Yamada
H. Kashima
GNN
123
128
0
24 May 2019
Graph Representations for Higher-Order Logic and Theorem Proving
Graph Representations for Higher-Order Logic and Theorem Proving
Aditya Sanjay Paliwal
Sarah M. Loos
M. Rabe
Kshitij Bansal
Christian Szegedy
AI4CENoLa
202
98
0
24 May 2019
Revisiting Graph Neural Networks: All We Have is Low-Pass Filters
Revisiting Graph Neural Networks: All We Have is Low-Pass Filters
Hoang NT
Takanori Maehara
GNN
146
434
0
23 May 2019
Factorised Neural Relational Inference for Multi-Interaction Systems
Factorised Neural Relational Inference for Multi-Interaction Systems
Ezra Webb
Ben Day
Helena Andrés-Terré
Pietro Lio
AI4CEGNN
71
30
0
21 May 2019
Multi-hop Reading Comprehension across Multiple Documents by Reasoning
  over Heterogeneous Graphs
Multi-hop Reading Comprehension across Multiple Documents by Reasoning over Heterogeneous Graphs
Ming Tu
Guangtao Wang
Jing-ling Huang
Yun Tang
Xiaodong He
Bowen Zhou
72
149
0
17 May 2019
Inferring Javascript types using Graph Neural Networks
Inferring Javascript types using Graph Neural Networks
Jessica Schrouff
Kai Wohlfahrt
Bruno Marnette
Liam Atkinson
NAIGNN
58
7
0
16 May 2019
Function Space Pooling For Graph Convolutional Networks
Function Space Pooling For Graph Convolutional Networks
P. Corcoran
GNN
177
3
0
15 May 2019
GMNN: Graph Markov Neural Networks
GMNN: Graph Markov Neural Networks
Meng Qu
Yoshua Bengio
Jian Tang
BDLGNN
85
294
0
15 May 2019
On Graph Classification Networks, Datasets and Baselines
On Graph Classification Networks, Datasets and Baselines
Enxhell Luzhnica
Ben Day
Pietro Lio
GNN
66
19
0
12 May 2019
Are Powerful Graph Neural Nets Necessary? A Dissection on Graph
  Classification
Are Powerful Graph Neural Nets Necessary? A Dissection on Graph Classification
Ting-Li Chen
Song Bian
Yizhou Sun
110
88
0
11 May 2019
Graph U-Nets
Graph U-Nets
Hongyang Gao
Shuiwang Ji
AI4CESSLSSegGNN
140
1,095
0
11 May 2019
Language-Conditioned Graph Networks for Relational Reasoning
Language-Conditioned Graph Networks for Relational Reasoning
Ronghang Hu
Anna Rohrbach
Trevor Darrell
Kate Saenko
85
175
0
10 May 2019
Time-Series Event Prediction with Evolutionary State Graph
Time-Series Event Prediction with Evolutionary State Graph
Wenjie Hu
Yang Yang
Zilong You
Zongtao Liu
Xiang Ren
AI4TS
45
1
0
10 May 2019
Adversarial Defense Framework for Graph Neural Network
Adversarial Defense Framework for Graph Neural Network
Shen Wang
Zhengzhang Chen
Jingchao Ni
Xiao Yu
Zhichun Li
Haifeng Chen
Philip S. Yu
AAMLGNN
71
28
0
09 May 2019
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