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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
Bridging the Gap between Spatial and Spectral Domains: A Unified
  Framework for Graph Neural Networks
Bridging the Gap between Spatial and Spectral Domains: A Unified Framework for Graph Neural NetworksACM Computing Surveys (CSUR), 2021
Zhiqian Chen
Fanglan Chen
Lei Zhang
Taoran Ji
Kaiqun Fu
Bo Pan
Feng Chen
Lingfei Wu
Charu C. Aggarwal
Chang-Tien Lu
655
34
0
21 Jul 2021
Analysis of training and seed bias in small molecules generated with a
  conditional graph-based variational autoencoder -- Insights for practical
  AI-driven molecule generation
Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder -- Insights for practical AI-driven molecule generationJournal of Chemical Information and Modeling (JCIM), 2021
Seung-gu Kang
Joseph A. Morrone
J. Weber
Wendy D. Cornell
156
8
0
19 Jul 2021
Learning Attributed Graph Representations with Communicative Message
  Passing Transformer
Learning Attributed Graph Representations with Communicative Message Passing TransformerInternational Joint Conference on Artificial Intelligence (IJCAI), 2021
Jianwen Chen
Shuangjia Zheng
Ying Song
Jiahua Rao
Yuedong Yang
234
53
0
19 Jul 2021
Property-Aware Relation Networks for Few-Shot Molecular Property
  Prediction
Property-Aware Relation Networks for Few-Shot Molecular Property PredictionIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2021
Yaqing Wang
Abulikemu Abuduweili
Quanming Yao
Dejing Dou
315
86
0
16 Jul 2021
Conditional Directed Graph Convolution for 3D Human Pose Estimation
Conditional Directed Graph Convolution for 3D Human Pose EstimationACM Multimedia (ACM MM), 2021
Wenbo Hu
Changgong Zhang
Fangneng Zhan
Lei Zhang
T. Wong
3DH
205
126
0
16 Jul 2021
Graph-based Deep Generative Modelling for Document Layout Generation
Graph-based Deep Generative Modelling for Document Layout Generation
Sanket Biswas
Pau Riba
Josep Lladós
Umapada Pal
84
3
0
09 Jul 2021
Classifying Component Function in Product Assemblies with Graph Neural
  Networks
Classifying Component Function in Product Assemblies with Graph Neural Networks
Vincenzo Ferrero
Kaveh Hassani
Daniele Grandi
Bryony DuPont
94
9
0
08 Jul 2021
DPPIN: A Biological Repository of Dynamic Protein-Protein Interaction
  Network Data
DPPIN: A Biological Repository of Dynamic Protein-Protein Interaction Network Data
Dongqi Fu
Jingrui He
420
33
0
05 Jul 2021
Privacy-Preserving Representation Learning on Graphs: A Mutual
  Information Perspective
Privacy-Preserving Representation Learning on Graphs: A Mutual Information Perspective
Binghui Wang
Jiayi Guo
Ang Li
Yiran Chen
Xue Yang
SSL
139
40
0
03 Jul 2021
Combinatorial Optimization with Physics-Inspired Graph Neural Networks
Combinatorial Optimization with Physics-Inspired Graph Neural Networks
M. Schuetz
J. K. Brubaker
H. Katzgraber
AI4CE
283
235
0
02 Jul 2021
Online Metro Origin-Destination Prediction via Heterogeneous Information
  Aggregation
Online Metro Origin-Destination Prediction via Heterogeneous Information Aggregation
Lingbo Liu
Yuying Zhu
Guanbin Li
Ziyi Wu
Mengwei He
Liang Lin
AI4TS
284
47
0
02 Jul 2021
SemCo: Toward Semantic Coherent Visual Relationship Forecasting
SemCo: Toward Semantic Coherent Visual Relationship Forecasting
Yangjun Ou
Yao Liu
Li Mi
Zhenzhong Chen
246
5
0
02 Jul 2021
Improving black-box optimization in VAE latent space using decoder
  uncertainty
Improving black-box optimization in VAE latent space using decoder uncertaintyNeural Information Processing Systems (NeurIPS), 2021
Pascal Notin
José Miguel Hernández-Lobato
Y. Gal
255
71
0
30 Jun 2021
Curvature Graph Neural Network
Curvature Graph Neural NetworkInformation Sciences (Inf. Sci.), 2021
Haifeng Li
Jun Cao
Jiawei Zhu
Yu Liu
Qing Zhu
Guohua Wu
214
61
0
30 Jun 2021
GeoT: A Geometry-aware Transformer for Reliable Molecular Property
  Prediction and Chemically Interpretable Representation Learning
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningACS Omega (ACS Omega), 2021
Bumju Kwak
J. S. Park
Taewon Kang
Jeonghee Jo
Byunghan Lee
Sungroh Yoon
AI4CE
165
8
0
29 Jun 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life
  Science
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life ScienceACS Omega (ACS Omega), 2021
Mufei Li
Jinjing Zhou
Jiajing Hu
Wenxuan Fan
Yangkang Zhang
Yaxin Gu
George Karypis
GNNAI4CE
161
190
0
27 Jun 2021
Learnt Sparsification for Interpretable Graph Neural Networks
Learnt Sparsification for Interpretable Graph Neural Networks
Mandeep Rathee
Zijian Zhang
Thorben Funke
Megha Khosla
Avishek Anand
171
4
0
23 Jun 2021
Graph coarsening: From scientific computing to machine learning
Graph coarsening: From scientific computing to machine learningSeMA Journal (SeMA), 2021
Jie Chen
Y. Saad
Zecheng Zhang
173
46
0
22 Jun 2021
ROPE: Reading Order Equivariant Positional Encoding for Graph-based
  Document Information Extraction
ROPE: Reading Order Equivariant Positional Encoding for Graph-based Document Information ExtractionAnnual Meeting of the Association for Computational Linguistics (ACL), 2021
Chen-Yu Lee
Chun-Liang Li
Chu Wang
Renshen Wang
Yasuhisa Fujii
Siyang Qin
Ashok Popat
Tomas Pfister
121
27
0
21 Jun 2021
Representations and Strategies for Transferable Machine Learning Models
  in Chemical Discovery
Representations and Strategies for Transferable Machine Learning Models in Chemical DiscoveryJournal of Chemical Physics (JCP), 2021
Daniel R Harper
Aditya Nandy
N. Arunachalam
Chenru Duan
J. Janet
Heather J. Kulik
75
10
0
20 Jun 2021
Large-Scale Chemical Language Representations Capture Molecular
  Structure and Properties
Large-Scale Chemical Language Representations Capture Molecular Structure and PropertiesNature Machine Intelligence (Nat. Mach. Intell.), 2021
Jerret Ross
Brian M. Belgodere
Vijil Chenthamarakshan
Inkit Padhi
Youssef Mroueh
Payel Das
AI4CE
246
433
0
17 Jun 2021
Dual-view Molecule Pre-training
Dual-view Molecule Pre-training
Jinhua Zhu
Ziheng Lu
Tao Qin
Wen-gang Zhou
Houqiang Li
Tie-Yan Liu
AI4CE
245
55
0
17 Jun 2021
SEEN: Sharpening Explanations for Graph Neural Networks using
  Explanations from Neighborhoods
SEEN: Sharpening Explanations for Graph Neural Networks using Explanations from Neighborhoods
Hyeoncheol Cho
Youngrock Oh
Eunjoo Jeon
FAtt
65
0
0
16 Jun 2021
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond
Jonathan Godwin
Michael Schaarschmidt
Alex Gaunt
Alvaro Sanchez-Gonzalez
Yulia Rubanova
Petar Velivcković
J. Kirkpatrick
Peter W. Battaglia
319
67
0
15 Jun 2021
Scalars are universal: Equivariant machine learning, structured like
  classical physics
Scalars are universal: Equivariant machine learning, structured like classical physicsNeural Information Processing Systems (NeurIPS), 2021
Soledad Villar
D. Hogg
Kate Storey-Fisher
Weichi Yao
Ben Blum-Smith
PINNAI4CE
370
150
0
11 Jun 2021
Breaking the Limit of Graph Neural Networks by Improving the
  Assortativity of Graphs with Local Mixing Patterns
Breaking the Limit of Graph Neural Networks by Improving the Assortativity of Graphs with Local Mixing PatternsKnowledge Discovery and Data Mining (KDD), 2021
Susheel Suresh
Vinith Budde
Jennifer Neville
Pan Li
Jianzhu Ma
227
160
0
11 Jun 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for
  Property Prediction
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property PredictionNature Machine Intelligence (Nat. Mach. Intell.), 2021
Xiaomin Fang
Lihang Liu
Jieqiong Lei
Donglong He
Shanzhuo Zhang
Jingbo Zhou
Fan Wang
Hua Wu
Haifeng Wang
AI4CE
231
559
0
11 Jun 2021
Adversarial Graph Augmentation to Improve Graph Contrastive Learning
Adversarial Graph Augmentation to Improve Graph Contrastive LearningNeural Information Processing Systems (NeurIPS), 2021
Susheel Suresh
Pan Li
Cong Hao
Jennifer Neville
AAML
381
412
0
10 Jun 2021
Simple Graph Convolutional Networks
Simple Graph Convolutional Networks
Luca Pasa
Nicoló Navarin
W. Erb
A. Sperduti
FAttGNN
85
4
0
10 Jun 2021
GraphiT: Encoding Graph Structure in Transformers
GraphiT: Encoding Graph Structure in Transformers
Grégoire Mialon
Dexiong Chen
Margot Selosse
Julien Mairal
258
205
0
10 Jun 2021
Automated Self-Supervised Learning for Graphs
Automated Self-Supervised Learning for GraphsInternational Conference on Learning Representations (ICLR), 2021
Wei Jin
Xiaorui Liu
Xiangyu Zhao
Yao Ma
Neil Shah
Shucheng Zhou
SSL
332
88
0
10 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques
Artificial Intelligence in Drug Discovery: Applications and Techniques
Jianyuan Deng
Zhibo Yang
Iwao Ojima
Dimitris Samaras
Fusheng Wang
AI4TS
498
143
0
09 Jun 2021
Self-supervised Graph-level Representation Learning with Local and
  Global Structure
Self-supervised Graph-level Representation Learning with Local and Global StructureInternational Conference on Machine Learning (ICML), 2021
Minghao Xu
Hang Wang
Bingbing Ni
Ziqiao Wang
Jian Tang
SSL
191
241
0
08 Jun 2021
Learning by Transference: Training Graph Neural Networks on Growing
  Graphs
Learning by Transference: Training Graph Neural Networks on Growing GraphsIEEE Transactions on Signal Processing (IEEE TSP), 2021
J. Cerviño
Luana Ruiz
Alejandro Ribeiro
GNN
255
22
0
07 Jun 2021
Adversarially Regularized Graph Attention Networks for Inductive
  Learning on Partially Labeled Graphs
Adversarially Regularized Graph Attention Networks for Inductive Learning on Partially Labeled GraphsKnowledge-Based Systems (KBS), 2021
Jiaren Xiao
Quanyu Dai
Xiaochen Xie
J. Lam
Ka-Wai Kwok
GNN
146
10
0
07 Jun 2021
DIPS-Plus: The Enhanced Database of Interacting Protein Structures for
  Interface Prediction
DIPS-Plus: The Enhanced Database of Interacting Protein Structures for Interface PredictionScientific Data (Sci Data), 2021
Alex Morehead
Chen Chen
A. Sedova
Jianlin Cheng
178
27
0
06 Jun 2021
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural
  Networks
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural Networks
Chaoyang He
Emir Ceyani
Keshav Balasubramanian
M. Annavaram
Salman Avestimehr
FedML
190
62
0
04 Jun 2021
Detect the Interactions that Matter in Matter: Geometric Attention for
  Many-Body Systems
Detect the Interactions that Matter in Matter: Geometric Attention for Many-Body Systems
Thorben Frank
Stefan Chmiela
261
3
0
04 Jun 2021
Multiresolution Equivariant Graph Variational Autoencoder
Multiresolution Equivariant Graph Variational Autoencoder
Truong-Son Hy
Risi Kondor
220
21
0
02 Jun 2021
Parameter-Efficient Neural Question Answering Models via Graph-Enriched
  Document Representations
Parameter-Efficient Neural Question Answering Models via Graph-Enriched Document Representations
Louis Castricato
Stephen Fitz
W. Shin
GNN
97
0
0
01 Jun 2021
How Attentive are Graph Attention Networks?
How Attentive are Graph Attention Networks?International Conference on Learning Representations (ICLR), 2021
Shaked Brody
Uri Alon
Eran Yahav
GNN
467
1,472
0
30 May 2021
Ten Quick Tips for Deep Learning in Biology
Ten Quick Tips for Deep Learning in Biology
Benjamin D. Lee
A. Gitter
Casey S. Greene
S. Raschka
F. Maguire
...
Alexandr A Kalinin
T. Triche
Benjamin J. Lengerich
Timothy J. Triche Jr
S. Boca
OOD
193
30
0
29 May 2021
Hashing-Accelerated Graph Neural Networks for Link Prediction
Hashing-Accelerated Graph Neural Networks for Link PredictionThe Web Conference (WWW), 2021
Wei Wu
Bin Li
Chuan Luo
Wolfgang Nejdl
GNN
148
48
0
29 May 2021
Graph-Based Deep Learning for Medical Diagnosis and Analysis: Past,
  Present and Future
Graph-Based Deep Learning for Medical Diagnosis and Analysis: Past, Present and FutureItalian National Conference on Sensors (INS), 2021
David Ahmedt-Aristizabal
M. Armin
Akila Pemasiri
Clinton Fookes
L. Petersson
235
223
0
27 May 2021
Estimating Fund-Raising Performance for Start-up Projects from a Market
  Graph Perspective
Estimating Fund-Raising Performance for Start-up Projects from a Market Graph PerspectivePattern Recognition (Pattern Recogn.), 2021
Likang Wu
Zhi Li
Hongke Zhao
Qi Liu
Enhong Chen
156
17
0
27 May 2021
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning
  Models with Varied Molecular Representations
Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular RepresentationsACS Omega (ACS Omega), 2021
G. Panapitiya
Michael Girard
Aaron Hollas
V. Murugesan
Wei Wang
Emily Saldanha
129
60
0
26 May 2021
Heterogeneous Data Fusion Considering Spatial Correlations using Graph
  Convolutional Networks and its Application in Air Quality Prediction
Heterogeneous Data Fusion Considering Spatial Correlations using Graph Convolutional Networks and its Application in Air Quality PredictionJournal of King Saud University: Computer and Information Sciences (JSUCIS), 2021
Zhengjing Ma
Gang Mei
S. Cuomo
F. Piccialli
94
14
0
24 May 2021
Dorylus: Affordable, Scalable, and Accurate GNN Training with
  Distributed CPU Servers and Serverless Threads
Dorylus: Affordable, Scalable, and Accurate GNN Training with Distributed CPU Servers and Serverless ThreadsUSENIX Symposium on Operating Systems Design and Implementation (OSDI), 2021
John Thorpe
Yifan Qiao
Jon Eyolfson
Shen Teng
Guanzhou Hu
...
Jinliang Wei
Keval Vora
Ravi Netravali
Yang Wang
G. Xu
GNN
285
161
0
24 May 2021
Stage-wise Fine-tuning for Graph-to-Text Generation
Stage-wise Fine-tuning for Graph-to-Text GenerationAnnual Meeting of the Association for Computational Linguistics (ACL), 2021
Qingyun Wang
Semih Yavuz
Victoria Lin
Heng Ji
Nazneen Rajani
156
26
0
17 May 2021
Neural Trees for Learning on Graphs
Neural Trees for Learning on GraphsNeural Information Processing Systems (NeurIPS), 2021
Rajat Talak
Siyi Hu
Lisa Peng
Luca Carlone
262
27
0
15 May 2021
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