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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 / 3,251 papers shown
Title
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale
  Dynamics in Materials
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials
T. Xie
A. France-Lanord
Yanming Wang
Y. Shao-horn
Jeffrey C. Grossman
AI4CE
50
111
0
18 Feb 2019
Learning to Control Self-Assembling Morphologies: A Study of
  Generalization via Modularity
Learning to Control Self-Assembling Morphologies: A Study of Generalization via Modularity
Deepak Pathak
Chris Xiaoxuan Lu
Trevor Darrell
Phillip Isola
Alexei A. Efros
53
135
0
14 Feb 2019
Context-Aware Visual Compatibility Prediction
Context-Aware Visual Compatibility Prediction
Guillem Cucurull
Perouz Taslakian
David Vazquez
87
99
0
10 Feb 2019
Fake News Detection on Social Media using Geometric Deep Learning
Fake News Detection on Social Media using Geometric Deep Learning
Federico Monti
Fabrizio Frasca
D. Eynard
Damon Mannion
M. Bronstein
GNN
113
470
0
10 Feb 2019
Differentiable Physics-informed Graph Networks
Differentiable Physics-informed Graph Networks
Sungyong Seo
Yan Liu
PINNAI4CE
94
67
0
08 Feb 2019
Neural Network Attributions: A Causal Perspective
Neural Network Attributions: A Causal Perspective
Aditya Chattopadhyay
Piyushi Manupriya
Anirban Sarkar
V. Balasubramanian
CML
102
146
0
06 Feb 2019
Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph
  Neural Networks in Molecular Graph Analysis
Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph Neural Networks in Molecular Graph Analysis
Katsuhiko Ishiguro
S. Maeda
Masanori Koyama
GNN
87
33
0
04 Feb 2019
Graph Neural Networks with Generated Parameters for Relation Extraction
Graph Neural Networks with Generated Parameters for Relation Extraction
Hao Zhu
Yankai Lin
Zhiyuan Liu
Jie Fu
Tat-Seng Chua
Maosong Sun
99
127
0
02 Feb 2019
On the Universality of Invariant Networks
On the Universality of Invariant Networks
Haggai Maron
Ethan Fetaya
Nimrod Segol
Y. Lipman
OOD
185
240
0
27 Jan 2019
Hypergraph Convolution and Hypergraph Attention
Hypergraph Convolution and Hypergraph Attention
S. Bai
Feihu Zhang
Philip Torr
GNN
116
635
0
23 Jan 2019
Typed Graph Networks
Typed Graph Networks
Marcelo O. R. Prates
Pedro H. C. Avelar
Henrique Lemos
Marco Gori
Luís C. Lamb
GNN
55
6
0
23 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks
LanczosNet: Multi-Scale Deep Graph Convolutional Networks
Renjie Liao
Zhizhen Zhao
R. Urtasun
R. Zemel
GNN
100
228
0
06 Jan 2019
A Comprehensive Survey on Graph Neural Networks
A Comprehensive Survey on Graph Neural Networks
Zonghan Wu
Shirui Pan
Fengwen Chen
Guodong Long
Chengqi Zhang
Philip S. Yu
FaMLGNNAI4TSAI4CE
848
8,633
0
03 Jan 2019
Invariant and Equivariant Graph Networks
Invariant and Equivariant Graph Networks
Haggai Maron
Heli Ben-Hamu
Nadav Shamir
Y. Lipman
176
508
0
24 Dec 2018
Graph Transformation Policy Network for Chemical Reaction Prediction
Graph Transformation Policy Network for Chemical Reaction Prediction
Kien Do
T. Tran
Svetha Venkatesh
123
163
0
22 Dec 2018
Graph Neural Networks: A Review of Methods and Applications
Graph Neural Networks: A Review of Methods and Applications
Jie Zhou
Ganqu Cui
Shengding Hu
Zhengyan Zhang
Cheng Yang
Zhiyuan Liu
Lifeng Wang
Changcheng Li
Maosong Sun
AI4CEGNN
1.2K
5,596
0
20 Dec 2018
Deep Learning on Graphs: A Survey
Deep Learning on Graphs: A Survey
Ziwei Zhang
Peng Cui
Wenwu Zhu
GNN
240
1,342
0
11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular
  Optimization
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
Wengong Jin
Kevin Kaichuang Yang
Regina Barzilay
Tommi Jaakkola
117
231
0
03 Dec 2018
A Survey on Semantic Parsing
A Survey on Semantic Parsing
Aishwarya Kamath
Rajarshi Das
148
118
0
03 Dec 2018
Scalable Graph Learning for Anti-Money Laundering: A First Look
Scalable Graph Learning for Anti-Money Laundering: A First Look
Mark Weber
Jie Chen
Toyotaro Suzumura
A. Pareja
Tengfei Ma
H. Kanezashi
Tim Kaler
C. E. Leiserson
Tao B. Schardl
76
105
0
30 Nov 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation
  Models
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy
Alexander Zhebrak
Benjamín Sánchez-Lengeling
Sergey Golovanov
Oktai Tatanov
...
Simon Johansson
Hongming Chen
Sergey I. Nikolenko
Alán Aspuru-Guzik
Alex Zhavoronkov
ELM
299
662
0
29 Nov 2018
Using Attribution to Decode Dataset Bias in Neural Network Models for
  Chemistry
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry
Kevin McCloskey
Ankur Taly
Federico Monti
M. Brenner
Lucy J. Colwell
71
86
0
27 Nov 2018
Scan2Mesh: From Unstructured Range Scans to 3D Meshes
Scan2Mesh: From Unstructured Range Scans to 3D Meshes
Angela Dai
Matthias Nießner
3DPC
76
99
0
26 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for
  Molecule Interpretation
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
Hyeoncheol Cho
I. Choi
93
57
0
24 Nov 2018
Spectral Multigraph Networks for Discovering and Fusing Relationships in
  Molecules
Spectral Multigraph Networks for Discovering and Fusing Relationships in Molecules
Boris Knyazev
Xiao Lin
Mohamed R. Amer
Graham W. Taylor
GNN
67
31
0
23 Nov 2018
Steerable Wavelet Scattering for 3D Atomic Systems with Application to
  Li-Si Energy Prediction
Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction
Xavier Brumwell
Paul Sinz
K. Kim
Y. Qi
M. Hirn
46
8
0
21 Nov 2018
Graph Refinement based Airway Extraction using Mean-Field Networks and
  Graph Neural Networks
Graph Refinement based Airway Extraction using Mean-Field Networks and Graph Neural Networks
Raghavendra Selvan
Thomas Kipf
Max Welling
Antonio Garcia-Uceda Juarez
J. Pedersen
Jens Petersen
Marleen de Bruijne
72
12
0
21 Nov 2018
Contextualized Non-local Neural Networks for Sequence Learning
Contextualized Non-local Neural Networks for Sequence Learning
Pengfei Liu
Shuaichen Chang
Xuanjing Huang
Jian Tang
Jackie C.K. Cheung
68
47
0
21 Nov 2018
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural
  Networks
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks
Jennifer N. Wei
David Belanger
Ryan P. Adams
D. Sculley
57
144
0
21 Nov 2018
Uncertainty quantification of molecular property prediction using
  Bayesian neural network models
Uncertainty quantification of molecular property prediction using Bayesian neural network models
Seongok Ryu
Yongchan Kwon
W. Kim
BDL
30
2
0
19 Nov 2018
Pre-training Graph Neural Networks with Kernels
Pre-training Graph Neural Networks with Kernels
Nicoló Navarin
D. V. Tran
A. Sperduti
91
28
0
16 Nov 2018
Learning to Predict the Cosmological Structure Formation
Learning to Predict the Cosmological Structure Formation
Siyu He
Yin Li
Yu Feng
S. Ho
Siamak Ravanbakhsh
Wei Chen
Barnabás Póczós
92
172
0
15 Nov 2018
Graph Convolutional Neural Networks for Polymers Property Prediction
Graph Convolutional Neural Networks for Polymers Property Prediction
M. Zeng
J. Kumar
Zengfeng Zeng
R. Savitha
V. Chandrasekhar
K. Hippalgaonkar
GNN
72
29
0
15 Nov 2018
Machine Learning for Combinatorial Optimization: a Methodological Tour
  d'Horizon
Machine Learning for Combinatorial Optimization: a Methodological Tour d'Horizon
Yoshua Bengio
Andrea Lodi
Antoine Prouvost
157
1,405
0
15 Nov 2018
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with
  Multitask Learning for Material Property Prediction
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction
Soumya Sanyal
J. Balachandran
N. Yadati
Abhishek Kumar
Padmini Rajagopalan
Suchismita Sanyal
Partha P. Talukdar
68
49
0
14 Nov 2018
Learning Representations of Missing Data for Predicting Patient Outcomes
Learning Representations of Missing Data for Predicting Patient Outcomes
Brandon M. Malone
Alberto García-Durán
Mathias Niepert
62
20
0
12 Nov 2018
Fast OBDD Reordering using Neural Message Passing on Hypergraph
Fast OBDD Reordering using Neural Message Passing on Hypergraph
Geon-min Kim
Hwaran Lee
Bo-Kyeong Kim
Soo-Young Lee
AI4CE
26
2
0
06 Nov 2018
Janossy Pooling: Learning Deep Permutation-Invariant Functions for
  Variable-Size Inputs
Janossy Pooling: Learning Deep Permutation-Invariant Functions for Variable-Size Inputs
R. Murphy
Balasubramaniam Srinivasan
Vinayak A. Rao
Yun Liang
129
193
0
05 Nov 2018
Structured Neural Summarization
Structured Neural Summarization
Patrick Fernandes
Miltiadis Allamanis
Marc Brockschmidt
GNN
113
212
0
05 Nov 2018
Towards Sparse Hierarchical Graph Classifiers
Towards Sparse Hierarchical Graph Classifiers
Cătălina Cangea
Petar Velickovic
Nikola Jovanović
Thomas Kipf
Pietro Lio
GNN
219
260
0
03 Nov 2018
Online Planner Selection with Graph Neural Networks and Adaptive
  Scheduling
Online Planner Selection with Graph Neural Networks and Adaptive Scheduling
Tengfei Ma
Patrick Ferber
Siyu Huo
Jie Chen
Michael Katz
81
33
0
01 Nov 2018
Learning to Represent Edits
Learning to Represent Edits
Pengcheng Yin
Graham Neubig
Miltiadis Allamanis
Marc Brockschmidt
Alexander L. Gaunt
KELM
78
112
0
31 Oct 2018
Mean-field theory of graph neural networks in graph partitioning
Mean-field theory of graph neural networks in graph partitioning
T. Kawamoto
Masashi Tsubaki
T. Obuchi
117
58
0
29 Oct 2018
Learning and Interpreting Multi-Multi-Instance Learning Networks
Learning and Interpreting Multi-Multi-Instance Learning Networks
Alessandro Tibo
M. Jaeger
P. Frasconi
AI4CE
141
23
0
26 Oct 2018
Generating equilibrium molecules with deep neural networks
Generating equilibrium molecules with deep neural networks
Niklas W. A. Gebauer
M. Gastegger
Kristof T. Schütt
BDL
81
38
0
26 Oct 2018
Combinatorial Optimization with Graph Convolutional Networks and Guided
  Tree Search
Combinatorial Optimization with Graph Convolutional Networks and Guided Tree Search
Zhuwen Li
Qifeng Chen
V. Koltun
GNN
110
481
0
25 Oct 2018
Streaming Graph Neural Networks
Streaming Graph Neural Networks
Yao Ma
Ziyi Guo
Zhaochun Ren
Eric Zhao
Jiliang Tang
Dawei Yin
GNN
71
240
0
24 Oct 2018
Named Entity Disambiguation using Deep Learning on Graphs
Named Entity Disambiguation using Deep Learning on Graphs
A. Cetoli
Mohammad Akbari
Stefano Bragaglia
Andrew D. O'Harney
Marc Sloan
75
21
0
22 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning
Optimization of Molecules via Deep Reinforcement Learning
Zhenpeng Zhou
S. Kearnes
Li Li
R. Zare
Patrick F. Riley
AI4CE
143
543
0
19 Oct 2018
Open Vocabulary Learning on Source Code with a Graph-Structured Cache
Open Vocabulary Learning on Source Code with a Graph-Structured Cache
Milan Cvitkovic
Badal Singh
Anima Anandkumar
71
50
0
18 Oct 2018
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