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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 / 3,254 papers shown
Title
A Survey of Deep Learning for Scientific Discovery
A Survey of Deep Learning for Scientific Discovery
M. Raghu
Erica Schmidt
OODAI4CE
182
123
0
26 Mar 2020
Bridging the Gap Between Spectral and Spatial Domains in Graph Neural
  Networks
Bridging the Gap Between Spectral and Spatial Domains in Graph Neural Networks
M. Balcilar
G. Renton
Pierre Héroux
Benoit Gaüzère
Sébastien Adam
P. Honeine
70
60
0
26 Mar 2020
End-to-End Entity Classification on Multimodal Knowledge Graphs
End-to-End Entity Classification on Multimodal Knowledge Graphs
W. X. Wilcke
Peter Bloem
Victor de Boer
R. V. Veer
F. V. Harmelen
71
25
0
25 Mar 2020
ProGraML: Graph-based Deep Learning for Program Optimization and
  Analysis
ProGraML: Graph-based Deep Learning for Program Optimization and Analysis
Chris Cummins
Zacharias V. Fisches
Tal Ben-Nun
Torsten Hoefler
Hugh Leather
177
59
0
23 Mar 2020
Distilling Knowledge from Graph Convolutional Networks
Distilling Knowledge from Graph Convolutional Networks
Yiding Yang
Jiayan Qiu
Xiuming Zhang
Dacheng Tao
Xinchao Wang
239
233
0
23 Mar 2020
Probabilistic Dual Network Architecture Search on Graphs
Probabilistic Dual Network Architecture Search on Graphs
Yiren Zhao
Duo Wang
Xitong Gao
Robert D. Mullins
Pietro Lio
M. Jamnik
GNNAI4CE
108
27
0
21 Mar 2020
Scattering GCN: Overcoming Oversmoothness in Graph Convolutional
  Networks
Scattering GCN: Overcoming Oversmoothness in Graph Convolutional Networks
Yimeng Min
Frederik Wenkel
Guy Wolf
GNN
151
114
0
18 Mar 2020
A Dynamic Reduction Network for Point Clouds
A Dynamic Reduction Network for Point Clouds
L. Gray
T. Klijnsma
Shamik Ghosh
3DPCGNN
75
9
0
18 Mar 2020
A comprehensive study on the prediction reliability of graph neural
  networks for virtual screening
A comprehensive study on the prediction reliability of graph neural networks for virtual screening
Soojung Yang
K. Lee
Seongok Ryu
61
7
0
17 Mar 2020
Collaborative Motion Prediction via Neural Motion Message Passing
Collaborative Motion Prediction via Neural Motion Message Passing
Yue Hu
Siheng Chen
Ya Zhang
Xiao Gu
66
105
0
14 Mar 2020
Evaluating Logical Generalization in Graph Neural Networks
Evaluating Logical Generalization in Graph Neural Networks
Koustuv Sinha
Shagun Sodhani
Joelle Pineau
William L. Hamilton
NAIAI4CE
101
23
0
14 Mar 2020
Automating Botnet Detection with Graph Neural Networks
Automating Botnet Detection with Graph Neural Networks
Jiawei Zhou
Zhiying Xu
Alexander M. Rush
Minlan Yu
GNN
64
73
0
13 Mar 2020
Adaptive Graph Convolutional Network with Attention Graph Clustering for
  Co-saliency Detection
Adaptive Graph Convolutional Network with Attention Graph Clustering for Co-saliency Detection
Kaihua Zhang
Tengpeng Li
Shiwen Shen
Bo Liu
Jin Chen
Qingshan Liu
94
97
0
13 Mar 2020
Learning Algebraic Multigrid Using Graph Neural Networks
Learning Algebraic Multigrid Using Graph Neural Networks
Ilay Luz
Meirav Galun
Haggai Maron
Ronen Basri
I. Yavneh
74
71
0
12 Mar 2020
Learning Diverse Fashion Collocation by Neural Graph Filtering
Learning Diverse Fashion Collocation by Neural Graph Filtering
Xin Liu
Yongbin Sun
Ziwei Liu
Dahua Lin
99
26
0
11 Mar 2020
Hierarchical Human Parsing with Typed Part-Relation Reasoning
Hierarchical Human Parsing with Typed Part-Relation Reasoning
Wenguan Wang
Hailong Zhu
Jifeng Dai
Yanwei Pang
Jianbing Shen
Ling Shao
190
106
0
10 Mar 2020
A Survey on The Expressive Power of Graph Neural Networks
A Survey on The Expressive Power of Graph Neural Networks
Ryoma Sato
396
173
0
09 Mar 2020
Reinforcement Learning for Combinatorial Optimization: A Survey
Reinforcement Learning for Combinatorial Optimization: A Survey
Nina Mazyavkina
S. Sviridov
Sergei Ivanov
Evgeny Burnaev
142
627
0
07 Mar 2020
Neural Operator: Graph Kernel Network for Partial Differential Equations
Neural Operator: Graph Kernel Network for Partial Differential Equations
Zong-Yi Li
Nikola B. Kovachki
Kamyar Azizzadenesheli
Burigede Liu
K. Bhattacharya
Andrew M. Stuart
Anima Anandkumar
215
753
0
07 Mar 2020
Natural Language QA Approaches using Reasoning with External Knowledge
Natural Language QA Approaches using Reasoning with External Knowledge
Chitta Baral
Pratyay Banerjee
Kuntal Kumar Pal
Arindam Mitra
LRM
51
5
0
06 Mar 2020
Teaching Temporal Logics to Neural Networks
Teaching Temporal Logics to Neural Networks
Christopher Hahn
Frederik Schmitt
Jens U. Kreber
M. Rabe
Bernd Finkbeiner
NAI
109
67
0
06 Mar 2020
Directional Message Passing for Molecular Graphs
Directional Message Passing for Molecular Graphs
Johannes Klicpera
Janek Groß
Stephan Günnemann
151
881
0
06 Mar 2020
PushNet: Efficient and Adaptive Neural Message Passing
PushNet: Efficient and Adaptive Neural Message Passing
Julian Busch
Jiaxing Pi
T. Seidl
GNN
93
12
0
04 Mar 2020
Neural Enhanced Belief Propagation on Factor Graphs
Neural Enhanced Belief Propagation on Factor Graphs
Victor Garcia Satorras
Max Welling
151
96
0
04 Mar 2020
Benchmarking Graph Neural Networks
Benchmarking Graph Neural Networks
Vijay Prakash Dwivedi
Chaitanya K. Joshi
Anh Tuan Luu
T. Laurent
Yoshua Bengio
Xavier Bresson
639
957
0
02 Mar 2020
EvoNet: A Neural Network for Predicting the Evolution of Dynamic Graphs
EvoNet: A Neural Network for Predicting the Evolution of Dynamic Graphs
Changmin Wu
Giannis Nikolentzos
Michalis Vazirgiannis
GNN
318
10
0
02 Mar 2020
Ego-based Entropy Measures for Structural Representations
Ego-based Entropy Measures for Structural Representations
George Dasoulas
Giannis Nikolentzos
Kevin Scaman
Aladin Virmaux
Michalis Vazirgiannis
48
4
0
01 Mar 2020
Differentiable Molecular Simulations for Control and Learning
Differentiable Molecular Simulations for Control and Learning
Wujie Wang
Simon Axelrod
Rafael Gómez-Bombarelli
AI4CE
196
49
0
27 Feb 2020
Bridging the Gap between Spatial and Spectral Domains: A Survey on Graph
  Neural Networks
Bridging the Gap between Spatial and Spectral Domains: A Survey on Graph Neural Networks
Zhiqian Chen
Fanglan Chen
Lei Zhang
Taoran Ji
Kaiqun Fu
Liang Zhao
Feng Chen
Lingfei Wu
Charu Aggarwal
Chang-Tien Lu
87
46
0
27 Feb 2020
Assessing Graph-based Deep Learning Models for Predicting Flash Point
Assessing Graph-based Deep Learning Models for Predicting Flash Point
Xiaoyu Sun
Nathaniel J. Krakauer
A. Politowicz
Wei-Ting Chen
Qiying Li
...
Xianjia Shao
Alfred Sunaryo
Mingren Shen
James Wang
D. Morgan
28
22
0
26 Feb 2020
Generalizing Convolutional Neural Networks for Equivariance to Lie
  Groups on Arbitrary Continuous Data
Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data
Marc Finzi
Samuel Stanton
Pavel Izmailov
A. Wilson
138
324
0
25 Feb 2020
Neural Message Passing on High Order Paths
Neural Message Passing on High Order Paths
Daniel Flam-Shepherd
Tony C Wu
Pascal Friederich
Alán Aspuru-Guzik
GNNAI4CE
113
50
0
24 Feb 2020
Adaptive Propagation Graph Convolutional Network
Adaptive Propagation Graph Convolutional Network
Indro Spinelli
Simone Scardapane
A. Uncini
GNN
104
79
0
24 Feb 2020
Memory-Based Graph Networks
Memory-Based Graph Networks
Amir Hosein Khas Ahmadi
Kaveh Hassani
Parsa Moradi
Leo Lee
Q. Morris
GNN
161
91
0
21 Feb 2020
Learning to Simulate Complex Physics with Graph Networks
Learning to Simulate Complex Physics with Graph Networks
Alvaro Sanchez-Gonzalez
Jonathan Godwin
Tobias Pfaff
Rex Ying
J. Leskovec
Peter W. Battaglia
PINNAI4CE
152
1,107
0
21 Feb 2020
Set2Graph: Learning Graphs From Sets
Set2Graph: Learning Graphs From Sets
Hadar Serviansky
Nimrod Segol
Jonathan Shlomi
Kyle Cranmer
Eilam Gross
Haggai Maron
Y. Lipman
PINNGNN
142
35
0
20 Feb 2020
Detecting Code Clones with Graph Neural Networkand Flow-Augmented
  Abstract Syntax Tree
Detecting Code Clones with Graph Neural Networkand Flow-Augmented Abstract Syntax Tree
Wenhan Wang
Ge Li
Bo Ma
Xin Xia
Zhi Jin
GNN
68
260
0
20 Feb 2020
Molecule Attention Transformer
Molecule Attention Transformer
Lukasz Maziarka
Tomasz Danel
Slawomir Mucha
Krzysztof Rataj
Jacek Tabor
Stanislaw Jastrzebski
107
170
0
19 Feb 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for
  excited-state dynamics
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
Julia Westermayr
M. Gastegger
P. Marquetand
AI4CE
65
131
0
17 Feb 2020
Relational Message Passing for Knowledge Graph Completion
Relational Message Passing for Knowledge Graph Completion
Hongwei Wang
Hongyu Ren
J. Leskovec
86
120
0
17 Feb 2020
Generalization and Representational Limits of Graph Neural Networks
Generalization and Representational Limits of Graph Neural Networks
Vikas Garg
Stefanie Jegelka
Tommi Jaakkola
GNN
108
314
0
14 Feb 2020
Graph Deconvolutional Generation
Graph Deconvolutional Generation
Daniel Flam-Shepherd
Tony C Wu
Alán Aspuru-Guzik
BDL
152
31
0
14 Feb 2020
Geom-GCN: Geometric Graph Convolutional Networks
Geom-GCN: Geometric Graph Convolutional Networks
Hongbin Pei
Bingzhen Wei
Kevin Chen-Chuan Chang
Yu Lei
Bo Yang
GNN
349
1,132
0
13 Feb 2020
Graph Universal Adversarial Attacks: A Few Bad Actors Ruin Graph
  Learning Models
Graph Universal Adversarial Attacks: A Few Bad Actors Ruin Graph Learning Models
Xiao Zang
Yi Xie
Jie Chen
Bo Yuan
AAML
76
48
0
12 Feb 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation
Improving Molecular Design by Stochastic Iterative Target Augmentation
Kevin Kaichuang Yang
Wengong Jin
Kyle Swanson
Regina Barzilay
Tommi Jaakkola
102
26
0
11 Feb 2020
Differentiable Graph Module (DGM) for Graph Convolutional Networks
Differentiable Graph Module (DGM) for Graph Convolutional Networks
Anees Kazi
Luca Cosmo
Seyed-Ahmad Ahmadi
Nassir Navab
M. Bronstein
GNNMedIm
91
133
0
11 Feb 2020
Can Graph Neural Networks Count Substructures?
Can Graph Neural Networks Count Substructures?
Zhengdao Chen
Lei Chen
Soledad Villar
Joan Bruna
GNN
155
330
0
10 Feb 2020
A Deep Reinforcement Learning Algorithm Using Dynamic Attention Model
  for Vehicle Routing Problems
A Deep Reinforcement Learning Algorithm Using Dynamic Attention Model for Vehicle Routing Problems
Bo Peng
Jiahai Wang
Zizhen Zhang
61
76
0
09 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs
Hierarchical Generation of Molecular Graphs using Structural Motifs
Wengong Jin
Regina Barzilay
Tommi Jaakkola
111
289
0
08 Feb 2020
Random Features Strengthen Graph Neural Networks
Random Features Strengthen Graph Neural Networks
Ryoma Sato
M. Yamada
H. Kashima
GNNAAML
81
240
0
08 Feb 2020
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