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Convolutional Networks on Graphs for Learning Molecular Fingerprints
v1v2 (latest)

Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015
David Duvenaud
D. Maclaurin
J. Aguilera-Iparraguirre
Rafael Gómez-Bombarelli
Timothy D. Hirzel
Alán Aspuru-Guzik
Ryan P. Adams
    GNN
ArXiv (abs)PDFHTML

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

50 / 1,372 papers shown
A Genetic Algorithm with Tree-structured Mutation for Hyperparameter
  Optimisation of Graph Neural Networks
A Genetic Algorithm with Tree-structured Mutation for Hyperparameter Optimisation of Graph Neural NetworksIEEE Congress on Evolutionary Computation (CEC), 2021
Yingfang Yuan
Wenjun Wang
Wei Pang
231
15
0
24 Feb 2021
Deep Deformation Detail Synthesis for Thin Shell Models
Deep Deformation Detail Synthesis for Thin Shell Models
Lan Chen
Lin Gao
Jie Yang
Shibiao Xu
Juntao Ye
Xiaopeng Zhang
Yu-kun Lai
3DHAI4CE
175
12
0
23 Feb 2021
Accurate Learning of Graph Representations with Graph Multiset Pooling
Accurate Learning of Graph Representations with Graph Multiset PoolingInternational Conference on Learning Representations (ICLR), 2021
Jinheon Baek
Minki Kang
Sung Ju Hwang
254
210
0
23 Feb 2021
MagNet: A Neural Network for Directed Graphs
MagNet: A Neural Network for Directed GraphsNeural Information Processing Systems (NeurIPS), 2021
Xitong Zhang
Yixuan He
Nathan Brugnone
Michael Perlmutter
M. Hirn
311
171
0
22 Feb 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug
  Discovery and Development
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
Kexin Huang
Tianfan Fu
Wenhao Gao
Yue Zhao
Yusuf Roohani
J. Leskovec
Connor W. Coley
Cao Xiao
Jimeng Sun
Marinka Zitnik
OODLM&MA
275
365
0
18 Feb 2021
Combinatorial optimization and reasoning with graph neural networks
Combinatorial optimization and reasoning with graph neural networksInternational Joint Conference on Artificial Intelligence (IJCAI), 2021
Quentin Cappart
Didier Chételat
Elias Boutros Khalil
Andrea Lodi
Christopher Morris
Petar Velickovic
AI4CE
468
431
0
18 Feb 2021
Equivariant message passing for the prediction of tensorial properties
  and molecular spectra
Equivariant message passing for the prediction of tensorial properties and molecular spectraInternational Conference on Machine Learning (ICML), 2021
Kristof T. Schütt
Oliver T. Unke
M. Gastegger
352
664
0
05 Feb 2021
Learning Conjoint Attentions for Graph Neural Nets
Learning Conjoint Attentions for Graph Neural NetsNeural Information Processing Systems (NeurIPS), 2021
Tiantian He
Yew-Soon Ong
Lu Bai
GNN
317
73
0
05 Feb 2021
Lookup subnet based Spatial Graph Convolutional neural Network
Lookup subnet based Spatial Graph Convolutional neural Network
Jingzhao Hu
Xiaoqi Zhang
Qiaomei Jia
Chen Wang
Qirong Bu
Jun Feng
GNN
121
0
0
04 Feb 2021
Graph Coarsening with Neural Networks
Graph Coarsening with Neural NetworksInternational Conference on Learning Representations (ICLR), 2021
Chen Cai
Dingkang Wang
Yusu Wang
DD
273
83
0
02 Feb 2021
Neural representation and generation for RNA secondary structures
Neural representation and generation for RNA secondary structuresInternational Conference on Learning Representations (ICLR), 2021
Zichao Yan
William L. Hamilton
Mathieu Blanchette
114
3
0
01 Feb 2021
GTAE: Graph-Transformer based Auto-Encoders for Linguistic-Constrained
  Text Style Transfer
GTAE: Graph-Transformer based Auto-Encoders for Linguistic-Constrained Text Style TransferACM Transactions on Intelligent Systems and Technology (ACM TIST), 2021
Yukai Shi
Sen Zhang
Chenxing Zhou
Xiaodan Liang
Xiaojun Yang
Liang Lin
163
10
0
01 Feb 2021
Post-OCR Paragraph Recognition by Graph Convolutional Networks
Post-OCR Paragraph Recognition by Graph Convolutional NetworksIEEE Workshop/Winter Conference on Applications of Computer Vision (WACV), 2021
Renshen Wang
Yasuhisa Fujii
Ashok Popat
GNN
226
23
0
29 Jan 2021
Automatic design of novel potential 3CL$^{\text{pro}}$ and
  PL$^{\text{pro}}$ inhibitors
Automatic design of novel potential 3CLpro^{\text{pro}}pro and PLpro^{\text{pro}}pro inhibitors
Timothy James Atkinson
Saeed Saremi
Faustino J. Gomez
Jonathan Masci
AI4CE
119
0
0
28 Jan 2021
A Review of Graph Neural Networks and Their Applications in Power
  Systems
A Review of Graph Neural Networks and Their Applications in Power SystemsJournal of Modern Power Systems and Clean Energy (JMPSCE), 2021
Wenlong Liao
B. Bak‐Jensen
J. Pillai
Yuelong Wang
Yusen Wang
GNNAI4CE
326
294
0
25 Jan 2021
A Novel Genetic Algorithm with Hierarchical Evaluation Strategy for
  Hyperparameter Optimisation of Graph Neural Networks
A Novel Genetic Algorithm with Hierarchical Evaluation Strategy for Hyperparameter Optimisation of Graph Neural Networks
Yingfang Yuan
Wenjun Wang
George Macleod Coghill
Wei Pang
154
15
0
22 Jan 2021
Hierarchical Graph-RNNs for Action Detection of Multiple Activities
Hierarchical Graph-RNNs for Action Detection of Multiple ActivitiesInternational Conference on Information Photonics (ICIP), 2019
Sovan Biswas
Yaser Souri
Juergen Gall
289
2
0
21 Jan 2021
SUGAR: Subgraph Neural Network with Reinforcement Pooling and
  Self-Supervised Mutual Information Mechanism
SUGAR: Subgraph Neural Network with Reinforcement Pooling and Self-Supervised Mutual Information MechanismThe Web Conference (WWW), 2021
Qingyun Sun
Jianxin Li
Hao Peng
Hongzhi Zhang
Yuanxing Ning
Phillip S. Yu
Lifang He
346
188
0
20 Jan 2021
Deep Parametric Continuous Convolutional Neural Networks
Deep Parametric Continuous Convolutional Neural Networks
Shenlong Wang
Simon Suo
Wei-Chiu Ma
A. Pokrovsky
R. Urtasun
3DPC
187
485
0
17 Jan 2021
Learning the Implicit Semantic Representation on Graph-Structured Data
Learning the Implicit Semantic Representation on Graph-Structured DataInternational Conference on Database Systems for Advanced Applications (DASFAA), 2021
Likang Wu
Zhi Li
Hongke Zhao
Qi Liu
Jun Wang
Mengdi Zhang
Enhong Chen
GNN
111
20
0
16 Jan 2021
Hybrid Quantum-Classical Graph Convolutional Network
Hybrid Quantum-Classical Graph Convolutional Network
Samuel Yen-Chi Chen
T. Wei
Chao Zhang
Haiwang Yu
Shinjae Yoo
GNN
178
43
0
15 Jan 2021
Machine-learning enhanced dark soliton detection in Bose-Einstein
  condensates
Machine-learning enhanced dark soliton detection in Bose-Einstein condensates
Shangjie Guo
A. R. Fritsch
Craig S. Greenberg
I. Spielman
Justyna P. Zwolak
131
22
0
14 Jan 2021
Interpretable discovery of new semiconductors with machine learning
Interpretable discovery of new semiconductors with machine learning
Hitarth Choubisa
Petar Todorović
Joao M. Pina
D. Parmar
Ziliang Li
Oleksandr Voznyy
Isaac Tamblyn
E. Sciences
184
9
0
12 Jan 2021
Anomaly Detection for Aggregated Data Using Multi-Graph Autoencoder
Tomer Meirman
Roni Stern
Gilad Katz
107
1
0
11 Jan 2021
GraphHop: An Enhanced Label Propagation Method for Node Classification
GraphHop: An Enhanced Label Propagation Method for Node ClassificationIEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2021
Jia Zhang
Bin Wang
C.-C. Jay Kuo
191
47
0
07 Jan 2021
Auto-Encoding Molecular Conformations
Auto-Encoding Molecular Conformations
R. Winter
Frank Noé
Djork-Arné Clevert
AI4CE
152
13
0
05 Jan 2021
Similarity Reasoning and Filtration for Image-Text Matching
Similarity Reasoning and Filtration for Image-Text MatchingAAAI Conference on Artificial Intelligence (AAAI), 2021
Haiwen Diao
Ying Zhang
Lingyun Ma
Huchuan Lu
588
393
0
05 Jan 2021
Representation Learning of Reconstructed Graphs Using Random Walk Graph
  Convolutional Network
Representation Learning of Reconstructed Graphs Using Random Walk Graph Convolutional Network
Xing Li
Wei Wei
Xiangnan Feng
Zhiming Zheng
GNN
120
1
0
02 Jan 2021
Discourse-level Relation Extraction via Graph Pooling
Discourse-level Relation Extraction via Graph Pooling
I-Hung Hsu
Xiaoyu Guo
Premkumar Natarajan
Nanyun Peng
GNNAI4CE
357
12
0
01 Jan 2021
Bosonic Random Walk Networks for Graph Learning
Bosonic Random Walk Networks for Graph Learning
Shiv Shankar
Don Towsley
GNNAI4CE
183
2
0
31 Dec 2020
Deep Evolutionary Learning for Molecular Design
Deep Evolutionary Learning for Molecular Design
Yifeng Li
H. K. Ooi
A. Tchagang
93
20
0
28 Dec 2020
Semi-Supervised Node Classification on Graphs: Markov Random Fields vs.
  Graph Neural Networks
Semi-Supervised Node Classification on Graphs: Markov Random Fields vs. Graph Neural NetworksAAAI Conference on Artificial Intelligence (AAAI), 2020
Binghui Wang
Jinyuan Jia
Neil Zhenqiang Gong
GNN
272
21
0
24 Dec 2020
TorchMD: A deep learning framework for molecular simulations
TorchMD: A deep learning framework for molecular simulationsJournal of Chemical Theory and Computation (JCTC), 2020
Stefan Doerr
Maciej Majewski
Adria Pérez
Andreas Krämer
C. Clementi
Frank Noe
T. Giorgino
Gianni De Fabritiis
AI4CE
314
194
0
22 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis
  DAGs
Barking up the right tree: an approach to search over molecule synthesis DAGsNeural Information Processing Systems (NeurIPS), 2020
John Bradshaw
Brooks Paige
Matt J. Kusner
Marwin H. S. Segler
José Miguel Hernández-Lobato
310
67
0
21 Dec 2020
Analyzing the Performance of Graph Neural Networks with Pipe Parallelism
Analyzing the Performance of Graph Neural Networks with Pipe Parallelism
M. Dearing
Hadjer Benkraouda
GNNAI4CE
94
3
0
20 Dec 2020
A pipeline for fair comparison of graph neural networks in node
  classification tasks
A pipeline for fair comparison of graph neural networks in node classification tasks
Wentao Zhao
Dalin Zhou
X. Qiu
Wei Jiang
103
6
0
19 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends
Graph Neural Networks: Taxonomy, Advances and TrendsACM Transactions on Intelligent Systems and Technology (ACM TIST), 2020
Yu Zhou
Haixia Zheng
Xin Huang
Shufeng Hao
Dengao Li
Jumin Zhao
AI4TS
615
166
0
16 Dec 2020
Hierarchical Graph Capsule Network
Hierarchical Graph Capsule NetworkAAAI Conference on Artificial Intelligence (AAAI), 2020
Jinyu Yang
P. Zhao
Yu Rong
Chao-chao Yan
Chunyuan Li
Hehuan Ma
Junzhou Huang
295
35
0
16 Dec 2020
Molecular machine learning with conformer ensembles
Molecular machine learning with conformer ensembles
Simon Axelrod
Rafael Gómez-Bombarelli
AI4CE
198
59
0
15 Dec 2020
A PAC-Bayesian Approach to Generalization Bounds for Graph Neural
  Networks
A PAC-Bayesian Approach to Generalization Bounds for Graph Neural NetworksInternational Conference on Learning Representations (ICLR), 2020
Renjie Liao
R. Urtasun
R. Zemel
219
104
0
14 Dec 2020
Movie Summarization via Sparse Graph Construction
Movie Summarization via Sparse Graph ConstructionAAAI Conference on Artificial Intelligence (AAAI), 2020
Pinelopi Papalampidi
Frank Keller
Mirella Lapata
283
36
0
14 Dec 2020
Breaking the Expressive Bottlenecks of Graph Neural Networks
Breaking the Expressive Bottlenecks of Graph Neural Networks
Mingqi Yang
Yanming Shen
Heng Qi
Baocai Yin
247
10
0
14 Dec 2020
Decimated Framelet System on Graphs and Fast G-Framelet Transforms
Decimated Framelet System on Graphs and Fast G-Framelet TransformsJournal of machine learning research (JMLR), 2020
Xuebin Zheng
Bingxin Zhou
Yu Guang Wang
Xiaosheng Zhuang
292
38
0
12 Dec 2020
Context Matters: Graph-based Self-supervised Representation Learning for
  Medical Images
Context Matters: Graph-based Self-supervised Representation Learning for Medical ImagesAAAI Conference on Artificial Intelligence (AAAI), 2020
Li Sun
Ke Yu
Kayhan Batmanghelich
SSL
157
26
0
11 Dec 2020
CommPOOL: An Interpretable Graph Pooling Framework for Hierarchical
  Graph Representation Learning
CommPOOL: An Interpretable Graph Pooling Framework for Hierarchical Graph Representation LearningNeural Networks (NN), 2020
Haoteng Tang
Guixiang Ma
Lifang He
Heng-Chiao Huang
Chen Tang
GNN
233
26
0
10 Dec 2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural
  Networks
Mapping the Space of Chemical Reactions Using Attention-Based Neural NetworksNature Machine Intelligence (NMI), 2020
P. Schwaller
Daniel Probst
Alain C. Vaucher
Vishnu H. Nair
D. Kreutter
Teodoro Laino
J. Reymond
446
278
0
09 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development
Utilising Graph Machine Learning within Drug Discovery and Development
Thomas Gaudelet
Ben Day
Arian R. Jamasb
Jyothish Soman
Cristian Regep
...
Jian Tang
D. Roblin
Tom L. Blundell
M. Bronstein
J. Taylor-King
AI4CE
243
39
0
09 Dec 2020
Learning to Represent Programs with Heterogeneous Graphs
Learning to Represent Programs with Heterogeneous Graphs
Kechi Zhang
Wenhan Wang
Huangzhao Zhang
Ge Li
Zhi Jin
GNN
285
71
0
08 Dec 2020
GraphFL: A Federated Learning Framework for Semi-Supervised Node
  Classification on Graphs
GraphFL: A Federated Learning Framework for Semi-Supervised Node Classification on Graphs
Binghui Wang
Ang Li
Xue Yang
Yiran Chen
199
136
0
08 Dec 2020
ATOM3D: Tasks On Molecules in Three Dimensions
ATOM3D: Tasks On Molecules in Three Dimensions
Raphael J. L. Townshend
M. Vögele
Patricia Suriana
Alexander Derry
Alexander Powers
...
Brandon M. Anderson
Stephan Eismann
Risi Kondor
Russ Altman
R. Dror
AI4CE
460
149
0
07 Dec 2020
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