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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
An Experimental Study of Formula Embeddings for Automated Theorem
  Proving in First-Order Logic
An Experimental Study of Formula Embeddings for Automated Theorem Proving in First-Order Logic
Ibrahim Abdelaziz
Veronika Thost
Mayank Agarwal
Achille Fokoue
61
6
0
02 Feb 2020
Molecule Property Prediction and Classification with Graph Hypernetworks
Molecule Property Prediction and Classification with Graph Hypernetworks
Eliya Nachmani
Lior Wolf
GNN
54
15
0
01 Feb 2020
Hybrid Graph Neural Networks for Crowd Counting
Hybrid Graph Neural Networks for Crowd Counting
Ao Luo
Fan Yang
Xin Li
Dong Nie
Zhicheng Jiao
Shangchen Zhou
Hong Cheng
92
85
0
31 Jan 2020
Machine learning on DNA-encoded libraries: A new paradigm for
  hit-finding
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding
Kevin McCloskey
E. Sigel
S. Kearnes
L. Xue
Xia Tian
...
C. Hupp
Anthony D. Keefe
Christopher J. Mulhern
Ying Zhang
Patrick F. Riley
102
106
0
31 Jan 2020
Goal-directed graph construction using reinforcement learning
Goal-directed graph construction using reinforcement learning
Victor-Alexandru Darvariu
Stephen Hailes
Mirco Musolesi
65
15
0
30 Jan 2020
MEMO: A Deep Network for Flexible Combination of Episodic Memories
MEMO: A Deep Network for Flexible Combination of Episodic Memories
Andrea Banino
Adria Puigdomenech Badia
Raphael Köster
Martin Chadwick
V. Zambaldi
Demis Hassabis
Caswell Barry
M. Botvinick
D. Kumaran
Charles Blundell
KELM
84
35
0
29 Jan 2020
Tri-graph Information Propagation for Polypharmacy Side Effect
  Prediction
Tri-graph Information Propagation for Polypharmacy Side Effect Prediction
Hao Xu
Shengqi Sang
Haiping Lu
37
14
0
28 Jan 2020
Revisiting Graph based Collaborative Filtering: A Linear Residual Graph
  Convolutional Network Approach
Revisiting Graph based Collaborative Filtering: A Linear Residual Graph Convolutional Network Approach
Lei Chen
Le Wu
Richang Hong
Kun Zhang
Meng Wang
GNN
96
504
0
28 Jan 2020
Deep Graph Matching Consensus
Deep Graph Matching Consensus
Matthias Fey
J. E. Lenssen
Christopher Morris
Jonathan Masci
Nils M. Kriege
83
212
0
27 Jan 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph
  Generation
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation
Chence Shi
Minkai Xu
Zhaocheng Zhu
Weinan Zhang
Ming Zhang
Jian Tang
237
439
0
26 Jan 2020
From abstract items to latent spaces to observed data and back:
  Compositional Variational Auto-Encoder
From abstract items to latent spaces to observed data and back: Compositional Variational Auto-Encoder
Victor Berger
Michèle Sebag
BDLCoGeDRLOCL
19
0
0
22 Jan 2020
EdgeNets:Edge Varying Graph Neural Networks
EdgeNets:Edge Varying Graph Neural Networks
Elvin Isufi
Fernando Gama
Alejandro Ribeiro
GNN
97
82
0
21 Jan 2020
Learning to Control PDEs with Differentiable Physics
Learning to Control PDEs with Differentiable Physics
Philipp Holl
V. Koltun
Nils Thuerey
AI4CEPINN
87
189
0
21 Jan 2020
Zero-Shot Video Object Segmentation via Attentive Graph Neural Networks
Zero-Shot Video Object Segmentation via Attentive Graph Neural Networks
Wenguan Wang
Xiankai Lu
Jianbing Shen
David J. Crandall
Ling Shao
VOS
91
274
0
19 Jan 2020
Learning Compositional Neural Information Fusion for Human Parsing
Learning Compositional Neural Information Fusion for Human Parsing
Wenguan Wang
Zhijie Zhang
Siyuan Qi
Jianbing Shen
Yanwei Pang
Ling Shao
3DH
195
128
0
19 Jan 2020
Big-Data Science in Porous Materials: Materials Genomics and Machine
  Learning
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning
Kevin Maik Jablonka
D. Ongari
S. M. Moosavi
B. Smit
AI4CE
85
365
0
18 Jan 2020
Machine learning and AI-based approaches for bioactive ligand discovery
  and GPCR-ligand recognition
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition
S. Raschka
Benjamin Kaufman
AI4CE
81
67
0
17 Jan 2020
Siamese Graph Neural Networks for Data Integration
Siamese Graph Neural Networks for Data Integration
E. Krivosheev
Mattia Atzeni
Katsiaryna Mirylenka
P. Scotton
Fabio Casati
GNN
48
13
0
17 Jan 2020
Cut-Based Graph Learning Networks to Discover Compositional Structure of
  Sequential Video Data
Cut-Based Graph Learning Networks to Discover Compositional Structure of Sequential Video Data
Kyoung-Woon On
Eun-Sol Kim
Y. Heo
Byoung-Tak Zhang
BDL
52
6
0
17 Jan 2020
Graph Attentional Autoencoder for Anticancer Hyperfood Prediction
Graph Attentional Autoencoder for Anticancer Hyperfood Prediction
Guadalupe Gonzalez
Shunwang Gong
I. Laponogov
Kirill Veselkov
M. Bronstein
GNN
83
3
0
16 Jan 2020
Understanding Graph Isomorphism Network for rs-fMRI Functional
  Connectivity Analysis
Understanding Graph Isomorphism Network for rs-fMRI Functional Connectivity Analysis
Byung-Hoon Kim
J. C. Ye
AI4CEGNN
93
133
0
10 Jan 2020
Spatial-Temporal Transformer Networks for Traffic Flow Forecasting
Spatial-Temporal Transformer Networks for Traffic Flow Forecasting
Mingxing Xu
Wenrui Dai
Chunmiao Liu
Xing Gao
Weiyao Lin
Guo-Jun Qi
H. Xiong
AI4TS
97
375
0
09 Jan 2020
Retrosynthesis Prediction with Conditional Graph Logic Network
Retrosynthesis Prediction with Conditional Graph Logic Network
H. Dai
Chengtao Li
Connor W. Coley
Bo Dai
Le Song
94
183
0
06 Jan 2020
Automated Relational Meta-learning
Automated Relational Meta-learning
Huaxiu Yao
Xian Wu
Zhiqiang Tao
Yaliang Li
Bolin Ding
Ruirui Li
Z. Li
97
90
0
03 Jan 2020
Graph Signal Processing -- Part III: Machine Learning on Graphs, from
  Graph Topology to Applications
Graph Signal Processing -- Part III: Machine Learning on Graphs, from Graph Topology to Applications
Ljubisa Stankovic
Danilo P. Mandic
M. Daković
M. Brajović
Bruno Scalzo
Shengxi Li
A. Constantinides
91
23
0
02 Jan 2020
Graph-FCN for image semantic segmentation
Graph-FCN for image semantic segmentation
Yi Lu
Yaran Chen
Dongbin Zhao
Jianxin Chen
GNNSSeg
70
126
0
02 Jan 2020
Disentangling Trainability and Generalization in Deep Neural Networks
Disentangling Trainability and Generalization in Deep Neural Networks
Lechao Xiao
Jeffrey Pennington
S. Schoenholz
82
34
0
30 Dec 2019
A Gentle Introduction to Deep Learning for Graphs
A Gentle Introduction to Deep Learning for Graphs
D. Bacciu
Federico Errica
Alessio Micheli
Marco Podda
AI4CEGNN
135
281
0
29 Dec 2019
Unsupervised Learning of Graph Hierarchical Abstractions with
  Differentiable Coarsening and Optimal Transport
Unsupervised Learning of Graph Hierarchical Abstractions with Differentiable Coarsening and Optimal Transport
Tengfei Ma
Jie Chen
71
25
0
24 Dec 2019
Learning Variable Ordering Heuristics for Solving Constraint
  Satisfaction Problems
Learning Variable Ordering Heuristics for Solving Constraint Satisfaction Problems
Wen Song
Zhiguang Cao
Jie Zhang
Andrew Lim
72
34
0
23 Dec 2019
How Robust Are Graph Neural Networks to Structural Noise?
How Robust Are Graph Neural Networks to Structural Noise?
James Fox
S. Rajamanickam
NoLaOOD
75
22
0
21 Dec 2019
A Fair Comparison of Graph Neural Networks for Graph Classification
A Fair Comparison of Graph Neural Networks for Graph Classification
Federico Errica
Marco Podda
D. Bacciu
Alessio Micheli
FaML
168
449
0
20 Dec 2019
Learning a Neural Solver for Multiple Object Tracking
Learning a Neural Solver for Multiple Object Tracking
Guillem Brasó
Laura Leal-Taixé
VOT
106
402
0
16 Dec 2019
Knowledge-based Conversational Search
Knowledge-based Conversational Search
Svitlana Vakulenko
59
13
0
14 Dec 2019
Estimating Early Fundraising Performance of Innovations via Graph-based
  Market Environment Model
Estimating Early Fundraising Performance of Innovations via Graph-based Market Environment Model
Likang Wu
Zhi Li
Hongke Zhao
Zhen Pan
Qi Liu
Enhong Chen
62
19
0
14 Dec 2019
From Shallow to Deep Interactions Between Knowledge Representation,
  Reasoning and Machine Learning (Kay R. Amel group)
From Shallow to Deep Interactions Between Knowledge Representation, Reasoning and Machine Learning (Kay R. Amel group)
Zied Bouraoui
Antoine Cornuéjols
Thierry Denoeux
Sebastien Destercke
Didier Dubois
...
Jérôme Mengin
H. Prade
Steven Schockaert
M. Serrurier
Christel Vrain
128
14
0
13 Dec 2019
Graph Neural Networks for Decentralized Multi-Robot Path Planning
Graph Neural Networks for Decentralized Multi-Robot Path Planning
Qingbiao Li
Fernando Gama
Alejandro Ribeiro
Amanda Prorok
105
248
0
12 Dec 2019
Coloring graph neural networks for node disambiguation
Coloring graph neural networks for node disambiguation
George Dasoulas
Ludovic Dos Santos
Kevin Scaman
Aladin Virmaux
95
82
0
12 Dec 2019
Small-footprint Keyword Spotting with Graph Convolutional Network
Small-footprint Keyword Spotting with Graph Convolutional Network
Xi Chen
Shouyi Yin
Dandan Song
P. Ouyang
Leibo Liu
Shaojun Wei
64
28
0
11 Dec 2019
NeuRoRA: Neural Robust Rotation Averaging
NeuRoRA: Neural Robust Rotation Averaging
Pulak Purkait
Tat-Jun Chin
Ian Reid
68
54
0
10 Dec 2019
JAX, M.D.: A Framework for Differentiable Physics
JAX, M.D.: A Framework for Differentiable Physics
S. Schoenholz
E. D. Cubuk
65
38
0
09 Dec 2019
Conv-MPN: Convolutional Message Passing Neural Network for Structured
  Outdoor Architecture Reconstruction
Conv-MPN: Convolutional Message Passing Neural Network for Structured Outdoor Architecture Reconstruction
Fuyang Zhang
Nelson Nauata
Yasutaka Furukawa
3DV
110
58
0
04 Dec 2019
Continuous Graph Neural Networks
Continuous Graph Neural Networks
Louis-Pascal Xhonneux
Meng Qu
Jian Tang
GNN
105
156
0
02 Dec 2019
TeaNet: universal neural network interatomic potential inspired by
  iterative electronic relaxations
TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations
So Takamoto
S. Izumi
Ju Li
GNN
65
80
0
02 Dec 2019
Contrastive Learning of Structured World Models
Contrastive Learning of Structured World Models
Thomas Kipf
Elise van der Pol
Max Welling
OCLDRL
132
285
0
27 Nov 2019
Multi-Range Attentive Bicomponent Graph Convolutional Network for
  Traffic Forecasting
Multi-Range Attentive Bicomponent Graph Convolutional Network for Traffic Forecasting
Weiqiu Chen
Ling Chen
Yu Xie
Wei Cao
Yusong Gao
Xiaojie Feng
AI4TS
80
298
0
27 Nov 2019
SuperGlue: Learning Feature Matching with Graph Neural Networks
SuperGlue: Learning Feature Matching with Graph Neural Networks
Paul-Edouard Sarlin
Daniel DeTone
Tomasz Malisiewicz
Andrew Rabinovich
3DPCOffRL
193
1,958
0
26 Nov 2019
On the Robustness of Deep Learning-predicted Contention Models for
  Network Calculus
On the Robustness of Deep Learning-predicted Contention Models for Network Calculus
Fabien Geyer
Steffen Bondorf
OOD
200
8
0
24 Nov 2019
Discrete and Continuous Deep Residual Learning Over Graphs
Discrete and Continuous Deep Residual Learning Over Graphs
Pedro H. C. Avelar
Anderson R. Tavares
Marco Gori
Luís C. Lamb
GNN
67
20
0
21 Nov 2019
ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph
  Representations
ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations
Ekagra Ranjan
Soumya Sanyal
Partha P. Talukdar
GNN
193
337
0
18 Nov 2019
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