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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
Learning Large Neighborhood Search Policy for Integer Programming
Learning Large Neighborhood Search Policy for Integer ProgrammingNeural Information Processing Systems (NeurIPS), 2021
Yaoxin Wu
Wen Song
Zhiguang Cao
Jie Zhang
191
55
0
01 Nov 2021
Learning Iterative Robust Transformation Synchronization
Learning Iterative Robust Transformation SynchronizationInternational Conference on 3D Vision (3DV), 2021
Zi Jian Yew
G. Lee
234
21
0
01 Nov 2021
On Provable Benefits of Depth in Training Graph Convolutional Networks
On Provable Benefits of Depth in Training Graph Convolutional NetworksNeural Information Processing Systems (NeurIPS), 2021
Weilin Cong
M. Ramezani
M. Mahdavi
176
89
0
28 Oct 2021
MOOMIN: Deep Molecular Omics Network for Anti-Cancer Drug Combination
  Therapy
MOOMIN: Deep Molecular Omics Network for Anti-Cancer Drug Combination TherapyInternational Conference on Information and Knowledge Management (CIKM), 2021
Benedek Rozemberczki
A. Gogleva
S. Nilsson
G. Edwards
A. Nikolov
Eliseo Papa
GNN
203
19
0
28 Oct 2021
CAP: Co-Adversarial Perturbation on Weights and Features for Improving
  Generalization of Graph Neural Networks
CAP: Co-Adversarial Perturbation on Weights and Features for Improving Generalization of Graph Neural Networks
Hao Xue
Kaixiong Zhou
Tianlong Chen
Kai Guo
Helen Zhou
Yi Chang
Xin Wang
AAML
223
19
0
28 Oct 2021
Nested Graph Neural Networks
Nested Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2021
Muhan Zhang
Pan Li
294
195
0
25 Oct 2021
Event Detection on Dynamic Graphs
Event Detection on Dynamic Graphs
Mert Kosan
A. Silva
Sourav Medya
Brian Uzzi
Ambuj K. Singh
181
11
0
23 Oct 2021
Using Clinical Drug Representations for Improving Mortality and Length
  of Stay Predictions
Using Clinical Drug Representations for Improving Mortality and Length of Stay Predictions
Batuhan Bardak
Mehmet Tan
77
2
0
17 Oct 2021
SGEN: Single-cell Sequencing Graph Self-supervised Embedding Network
SGEN: Single-cell Sequencing Graph Self-supervised Embedding Network
Ziyi Liu
Minghui Liao
Fulin Luo
Bo Du
51
0
0
15 Oct 2021
Graph Condensation for Graph Neural Networks
Graph Condensation for Graph Neural Networks
Wei Jin
Lingxiao Zhao
Shichang Zhang
Yozen Liu
Shucheng Zhou
Neil Shah
DDAI4CE
482
186
0
14 Oct 2021
Relative Molecule Self-Attention Transformer
Relative Molecule Self-Attention TransformerJournal of Cheminformatics (J Cheminform), 2021
Lukasz Maziarka
Dawid Majchrowski
Tomasz Danel
Piotr Gaiñski
Jacek Tabor
Igor T. Podolak
Pawel M. Morkisz
Stanislaw Jastrzebski
MedIm
208
42
0
12 Oct 2021
CoRGi: Content-Rich Graph Neural Networks with Attention
CoRGi: Content-Rich Graph Neural Networks with AttentionKnowledge Discovery and Data Mining (KDD), 2021
Jooyeon Kim
A. Lamb
Simon Woodhead
Simon L. Peyton Jones
Cheng Zheng
Miltiadis Allamanis
178
6
0
10 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in
  Drug Design
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Yi Zhang
AI4CE
233
7
0
10 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to
  Bond Rotations
Learning 3D Representations of Molecular Chirality with Invariance to Bond RotationsInternational Conference on Learning Representations (ICLR), 2021
Keir Adams
L. Pattanaik
Connor W. Coley
236
41
0
08 Oct 2021
From Stars to Subgraphs: Uplifting Any GNN with Local Structure
  Awareness
From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness
Lingxiao Zhao
Wei Jin
Leman Akoglu
Neil Shah
GNN
456
198
0
07 Oct 2021
Training Stable Graph Neural Networks Through Constrained Learning
Training Stable Graph Neural Networks Through Constrained Learning
J. Cerviño
Luana Ruiz
Alejandro Ribeiro
GNN
180
13
0
07 Oct 2021
Attentive Walk-Aggregating Graph Neural Networks
Attentive Walk-Aggregating Graph Neural Networks
M. F. Demirel
Shengchao Liu
Siddhant Garg
Zhenmei Shi
Yingyu Liang
272
11
0
06 Oct 2021
Turing approximations, toric isometric embeddings & manifold
  convolutions
Turing approximations, toric isometric embeddings & manifold convolutions
P. Suárez-Serrato
134
1
0
05 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs
Fang Wu
Dragomir R. Radev
Huabin Xing
ViT
748
78
0
04 Oct 2021
Reconstruction for Powerful Graph Representations
Reconstruction for Powerful Graph Representations
Leonardo Cotta
Christopher Morris
Bruno Ribeiro
AI4CE
463
90
0
01 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular
  Graphs
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs
Zhao Xu
Youzhi Luo
Xuan Zhang
Xinyi Xu
Yaochen Xie
Meng Liu
Kaleb Dickerson
Cheng Deng
Maho Nakata
Shuiwang Ji
198
46
0
30 Sep 2021
Distribution Knowledge Embedding for Graph Pooling
Distribution Knowledge Embedding for Graph Pooling
Kaixuan Chen
Mingli Song
Shunyu Liu
Na Yu
Zunlei Feng
Gengshi Han
Xiuming Zhang
GNN
282
27
0
29 Sep 2021
Vitruvion: A Generative Model of Parametric CAD Sketches
Vitruvion: A Generative Model of Parametric CAD Sketches
Ari Seff
Wenda Zhou
Nick Richardson
Ryan P. Adams
273
81
0
29 Sep 2021
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property
  Prediction
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionAAAI Conference on Artificial Intelligence (AAAI), 2021
Shuangli Li
Jingbo Zhou
Tong Xu
Dejing Dou
Hui Xiong
AI4CE
197
148
0
24 Sep 2021
Chemical-Reaction-Aware Molecule Representation Learning
Chemical-Reaction-Aware Molecule Representation Learning
Hongwei Wang
Weijian Li
Xiaomeng Jin
Kyunghyun Cho
Heng Ji
Jiawei Han
Martin D. Burke
271
73
0
21 Sep 2021
Identifying Autism Spectrum Disorder Based on Individual-Aware
  Down-Sampling and Multi-Modal Learning
Identifying Autism Spectrum Disorder Based on Individual-Aware Down-Sampling and Multi-Modal Learning
Li Pan
Jundong Liu
M. Shi
C. Wong
K. Chan
259
13
0
19 Sep 2021
Complex Temporal Question Answering on Knowledge Graphs
Complex Temporal Question Answering on Knowledge Graphs
Zhen Jia
Soumajit Pramanik
Rishiraj Saha Roy
Gerhard Weikum
434
141
0
18 Sep 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs
Anahita Iravanizad
E. Medina
Martin Stoll
GNN
138
2
0
15 Sep 2021
Learning Robot Structure and Motion Embeddings using Graph Neural
  Networks
Learning Robot Structure and Motion Embeddings using Graph Neural Networks
J. Kim
Jeongeun Park
Sungjoon Choi
Sehoon Ha
165
13
0
15 Sep 2021
Self-learn to Explain Siamese Networks Robustly
Self-learn to Explain Siamese Networks Robustly
Chao Chen
Yifan Shen
Guixiang Ma
Xiangnan Kong
S. Rangarajan
Xi Zhang
Sihong Xie
163
7
0
15 Sep 2021
Discretization-independent surrogate modeling over complex geometries
  using hypernetworks and implicit representations
Discretization-independent surrogate modeling over complex geometries using hypernetworks and implicit representations
J. Duvall
Karthik Duraisamy
Shaowu Pan
AI4CE
279
5
0
14 Sep 2021
Graph-Based 3D Multi-Person Pose Estimation Using Multi-View Images
Graph-Based 3D Multi-Person Pose Estimation Using Multi-View Images
Size Wu
Sheng Jin
Wentao Liu
Mengwei He
Chao Qian
Dong Liu
Wanli Ouyang
3DH
215
63
0
13 Sep 2021
Border-SegGCN: Improving Semantic Segmentation by Refining the Border
  Outline using Graph Convolutional Network
Border-SegGCN: Improving Semantic Segmentation by Refining the Border Outline using Graph Convolutional Network
Naina Dhingra
G. Chogovadze
A. Kunz
206
6
0
11 Sep 2021
Local Augmentation for Graph Neural Networks
Local Augmentation for Graph Neural NetworksInternational Conference on Machine Learning (ICML), 2021
Songtao Liu
Rex Ying
Hanze Dong
Lanqing Li
Qifeng Bai
Yu Rong
P. Zhao
Junzhou Huang
Dinghao Wu
425
114
0
08 Sep 2021
Knowledge Graph Enhanced Event Extraction in Financial Documents
Knowledge Graph Enhanced Event Extraction in Financial Documents
Kaihao Guo
Tianpei Jiang
Haipeng Zhang
113
11
0
06 Sep 2021
VulSPG: Vulnerability detection based on slice property graph
  representation learning
VulSPG: Vulnerability detection based on slice property graph representation learningIEEE International Symposium on Software Reliability Engineering (ISSRE), 2021
Weining Zheng
Yuan Jiang
Xiaohong Su
122
48
0
06 Sep 2021
Structural Optimization Makes Graph Classification Simpler and Better
Structural Optimization Makes Graph Classification Simpler and Better
Junran Wu
Jianhao Li
Yicheng Pan
Ke Xu
107
1
0
05 Sep 2021
Sparsifying the Update Step in Graph Neural Networks
Sparsifying the Update Step in Graph Neural Networks
J. Lutzeyer
Changmin Wu
Michalis Vazirgiannis
189
4
0
02 Sep 2021
Tree-Constrained Graph Neural Networks For Argument Mining
Tree-Constrained Graph Neural Networks For Argument Mining
Federico Ruggeri
Marco Lippi
Paolo Torroni
121
4
0
02 Sep 2021
Graph Neural Networks: Methods, Applications, and Opportunities
Graph Neural Networks: Methods, Applications, and Opportunities
Lilapati Waikhom
Ripon Patgiri
GNN
282
48
0
24 Aug 2021
C5T5: Controllable Generation of Organic Molecules with Transformers
C5T5: Controllable Generation of Organic Molecules with Transformers
D. Rothchild
Alex Tamkin
Julie H. Yu
Ujval Misra
Joseph E. Gonzalez
202
32
0
23 Aug 2021
Graph-Convolutional Deep Learning to Identify Optimized Molecular
  Configurations
Graph-Convolutional Deep Learning to Identify Optimized Molecular Configurations
Eshan Joshi
S. Somuyiwa
H. Jooya
GNN
112
0
0
22 Aug 2021
Deep Graph Memory Networks for Forgetting-Robust Knowledge Tracing
Deep Graph Memory Networks for Forgetting-Robust Knowledge Tracing
Ghodai M. Abdelrahman
Qing Wang
KELMAI4Ed
226
76
0
18 Aug 2021
Non-Local Feature Aggregation on Graphs via Latent Fixed Data Structures
Non-Local Feature Aggregation on Graphs via Latent Fixed Data Structures
M. Rahmani
Rasoul Shafipour
Ping Li
FedML
132
2
0
16 Aug 2021
A Framework for Joint Unsupervised Learning of Cluster-Aware Embedding
  for Heterogeneous Networks
A Framework for Joint Unsupervised Learning of Cluster-Aware Embedding for Heterogeneous Networks
R. A. Khan
M. Kleinsteuber
157
3
0
09 Aug 2021
Enterprise Analytics using Graph Database and Graph-based Deep Learning
Enterprise Analytics using Graph Database and Graph-based Deep Learning
Shagufta Henna
Shyam Krishnan Kalliadan
GNN
102
5
0
05 Aug 2021
Spatio-temporal graph neural networks for multi-site PV power
  forecasting
Spatio-temporal graph neural networks for multi-site PV power forecastingIEEE Transactions on Sustainable Energy (IEEE Trans. Sustain. Energy), 2021
J. Simeunović
B. Schubnel
P. Alet
R. Carrillo
AI4TS
107
180
0
29 Jul 2021
Channel-wise Topology Refinement Graph Convolution for Skeleton-Based
  Action Recognition
Channel-wise Topology Refinement Graph Convolution for Skeleton-Based Action RecognitionIEEE International Conference on Computer Vision (ICCV), 2021
Yuxin Chen
Ziqi Zhang
Chunfen Yuan
Bing Li
Ying Deng
Weiming Hu
196
771
0
26 Jul 2021
Geometric Deep Learning on Molecular Representations
Geometric Deep Learning on Molecular RepresentationsNature Machine Intelligence (Nat. Mach. Intell.), 2021
Kenneth Atz
F. Grisoni
G. Schneider
AI4CE
512
353
0
26 Jul 2021
Graph-Based Learning for Stock Movement Prediction with Textual and
  Relational Data
Graph-Based Learning for Stock Movement Prediction with Textual and Relational DataInternational Conference on AI in Finance (ICAF), 2021
Qinkai Chen
C. Robert
AIFin
169
26
0
22 Jul 2021
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