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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
A Survey on Vision-Language-Action Models for Embodied AI
A Survey on Vision-Language-Action Models for Embodied AI
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Zixing Song
Yuzheng Zhuang
Jianye Hao
Irwin King
LM&Ro
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23 May 2024
LOGIN: A Large Language Model Consulted Graph Neural Network Training
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LOGIN: A Large Language Model Consulted Graph Neural Network Training Framework
Yiran Qiao
Xiang Ao
Yang Liu
Jiarong Xu
Xiaoqian Sun
Qing He
98
4
0
22 May 2024
Rethinking and Accelerating Graph Condensation: A Training-Free Approach with Class Partition
Rethinking and Accelerating Graph Condensation: A Training-Free Approach with Class Partition
Xin Gao
Tong Chen
Wentao Zhang
Junliang Yu
Guanhua Ye
Quoc Viet Hung Nguyen
145
8
0
22 May 2024
Multi Player Tracking in Ice Hockey with Homographic Projections
Multi Player Tracking in Ice Hockey with Homographic Projections
Harish Prakash
Jia Cheng Shang
Ken M. Nsiempba
Yuhao Chen
David A Clausi
John S. Zelek
76
1
0
22 May 2024
Utilizing Description Logics for Global Explanations of Heterogeneous
  Graph Neural Networks
Utilizing Description Logics for Global Explanations of Heterogeneous Graph Neural Networks
Dominik Köhler
Stefan Heindorf
142
1
0
21 May 2024
Accurate Learning of Equivariant Quantum Systems from a Single Ground
  State
Accurate Learning of Equivariant Quantum Systems from a Single Ground State
Stepán Smíd
Roberto Bondesan
80
0
0
20 May 2024
Distinguished In Uniform: Self Attention Vs. Virtual Nodes
Distinguished In Uniform: Self Attention Vs. Virtual Nodes
Eran Rosenbluth
Jan Tönshoff
Martin Ritzert
Berke Kisin
Martin Grohe
76
12
0
20 May 2024
Towards Graph Contrastive Learning: A Survey and Beyond
Towards Graph Contrastive Learning: A Survey and Beyond
Wei Ju
Yifan Wang
Yifang Qin
Zhengyan Mao
Zhiping Xiao
...
Dongjie Wang
Qingqing Long
Siyu Yi
Xiao Luo
Ming Zhang
159
20
0
20 May 2024
QComp: A QSAR-Based Data Completion Framework for Drug Discovery
QComp: A QSAR-Based Data Completion Framework for Drug Discovery
Bingjia Yang
Yunsie Chung
Archer Y. Yang
Bo Yuan
Xiang Yu
82
0
0
20 May 2024
Conditional Shift-Robust Conformal Prediction for Graph Neural Network
Conditional Shift-Robust Conformal Prediction for Graph Neural Network
Akansha Agrawal
UQCV
255
1
0
20 May 2024
Discrete-state Continuous-time Diffusion for Graph Generation
Discrete-state Continuous-time Diffusion for Graph Generation
Zhe Xu
Ruizhong Qiu
Yuzhong Chen
Huiyuan Chen
Xiran Fan
Menghai Pan
Zhichen Zeng
Mahashweta Das
Hanghang Tong
126
23
0
19 May 2024
Empowering Small-Scale Knowledge Graphs: A Strategy of Leveraging
  General-Purpose Knowledge Graphs for Enriched Embeddings
Empowering Small-Scale Knowledge Graphs: A Strategy of Leveraging General-Purpose Knowledge Graphs for Enriched Embeddings
Albert Sawczyn
Jakub Binkowski
Piotr Bielak
Tomasz Kajdanowicz
104
0
0
17 May 2024
Simplicity within biological complexity
Simplicity within biological complexity
Nataša Pržulj
N. Malod-Dognin
68
0
0
15 May 2024
Dielectric Tensor Prediction for Inorganic Materials Using Latent
  Information from Preferred Potential
Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential
Zetian Mao
Wenwen Li
Jethro Tan
67
3
0
15 May 2024
A Comprehensive Survey on Data Augmentation
A Comprehensive Survey on Data Augmentation
Zaitian Wang
Pengfei Wang
Kunpeng Liu
Pengyang Wang
Yanjie Fu
Chang-Tien Lu
Charu Aggarwal
Jian Pei
Yuanchun Zhou
ViT
171
27
0
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drGAT: Attention-Guided Gene Assessment of Drug Response Utilizing a
  Drug-Cell-Gene Heterogeneous Network
drGAT: Attention-Guided Gene Assessment of Drug Response Utilizing a Drug-Cell-Gene Heterogeneous Network
Yoshitaka Inoue
Hunmin Lee
Tianfan Fu
Augustin Luna
107
7
0
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FLEXIBLE: Forecasting Cellular Traffic by Leveraging Explicit Inductive
  Graph-Based Learning
FLEXIBLE: Forecasting Cellular Traffic by Leveraging Explicit Inductive Graph-Based Learning
D. Ngo
Kandaraj Piamrat
Ons Aouedi
Thomas Hassan
Philippe Raipin-Parvédy
AI4TS
52
0
0
14 May 2024
Could Chemical LLMs benefit from Message Passing
Could Chemical LLMs benefit from Message Passing
Jiaqing Xie
Ziheng Chi
54
0
0
14 May 2024
Towards Subgraph Isomorphism Counting with Graph Kernels
Towards Subgraph Isomorphism Counting with Graph Kernels
Xin Liu
Weiqi Wang
Jiaxin Bai
Yangqiu Song
78
0
0
13 May 2024
PAC-Bayesian Generalization Bounds for Knowledge Graph Representation
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PAC-Bayesian Generalization Bounds for Knowledge Graph Representation Learning
Jaejun Lee
Minsung Hwang
J. Whang
70
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0
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Hypergraph-enhanced Dual Semi-supervised Graph Classification
Hypergraph-enhanced Dual Semi-supervised Graph Classification
Wei Ju
Zhengyan Mao
Siyu Yi
Yifang Qin
Yiyang Gu
Zhiping Xiao
Yifan Wang
Xiao Luo
Ming Zhang
74
11
0
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Conditional Local Feature Encoding for Graph Neural Networks
Conditional Local Feature Encoding for Graph Neural Networks
Yongze Wang
Haimin Zhang
Qiang Wu
Min Xu
AI4CEGNN
80
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08 May 2024
Acceleration Algorithms in GNNs: A Survey
Acceleration Algorithms in GNNs: A Survey
Lu Ma
Zeang Sheng
Miao Hu
Xin Gao
Zhezheng Hao
Ling Yang
Wentao Zhang
Tengjiao Wang
GNN
128
0
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07 May 2024
Generated Contents Enrichment
Generated Contents Enrichment
Mahdi Naseri
Jiayan Qiu
Zhou Wang
109
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E2GNN: Efficient Graph Neural Network Ensembles for Semi-Supervised
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E2GNN: Efficient Graph Neural Network Ensembles for Semi-Supervised Classification
Xin Zhang
Daochen Zha
Qiaoyu Tan
105
1
0
06 May 2024
Graph as Point Set
Graph as Point Set
Xiyuan Wang
Pan Li
Muhan Zhang
GNN3DPCPINN
87
4
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05 May 2024
Improving Graph Machine Learning Performance Through Feature
  Augmentation Based on Network Control Theory
Improving Graph Machine Learning Performance Through Feature Augmentation Based on Network Control Theory
Anwar Said
O. Ahmad
W. Abbas
Mudassir Shabbir
X. Koutsoukos
60
3
0
03 May 2024
SlotGAT: Slot-based Message Passing for Heterogeneous Graph Neural
  Network
SlotGAT: Slot-based Message Passing for Heterogeneous Graph Neural Network
Ziang Zhou
Jieming Shi
Renchi Yang
Yuanhang Zou
Qing Li
GNN
69
10
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03 May 2024
Generative Active Learning for the Search of Small-molecule Protein
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Generative Active Learning for the Search of Small-molecule Protein Binders
Maksym Korablyov
Cheng-Hao Liu
Moksh Jain
A. V. D. Sloot
Eric Jolicoeur
...
Marwin H. S. Segler
Michael M. Bronstein
A. Marinier
Mike Tyers
Yoshua Bengio
88
4
0
02 May 2024
Lying Graph Convolution: Learning to Lie for Node Classification Tasks
Lying Graph Convolution: Learning to Lie for Node Classification Tasks
Daniele Castellana
68
0
0
02 May 2024
iMTSP: Solving Min-Max Multiple Traveling Salesman Problem with
  Imperative Learning
iMTSP: Solving Min-Max Multiple Traveling Salesman Problem with Imperative Learning
Yifan Guo
Zhongqiang Ren
Chen Wang
70
3
0
01 May 2024
Temporal Graph ODEs for Irregularly-Sampled Time Series
Temporal Graph ODEs for Irregularly-Sampled Time Series
Alessio Gravina
Daniele Zambon
Davide Bacciu
Cesare Alippi
AI4TSCML
94
5
0
30 Apr 2024
Deep Learning Forecasts Caldera Collapse Events at Kilauea Volcano
Deep Learning Forecasts Caldera Collapse Events at Kilauea Volcano
I. McBrearty
Paul Segall
AI4CE
47
0
0
30 Apr 2024
Training-free Graph Neural Networks and the Power of Labels as Features
Training-free Graph Neural Networks and the Power of Labels as Features
Ryoma Sato
102
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4DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive
  Modeling on Relational DBs
4DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on Relational DBs
Minjie Wang
Quan Gan
David Wipf
Zhenkun Cai
Ning Li
...
Chuan Lei
Mu-Nan Zhang
Weinan Zhang
Christos Faloutsos
Zheng Zhang
71
4
0
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Bounding the Expected Robustness of Graph Neural Networks Subject to
  Node Feature Attacks
Bounding the Expected Robustness of Graph Neural Networks Subject to Node Feature Attacks
Yassine Abbahaddou
Sofiane Ennadir
J. Lutzeyer
Michalis Vazirgiannis
Henrik Bostrom
AAMLOOD
93
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Optimizing OOD Detection in Molecular Graphs: A Novel Approach with
  Diffusion Models
Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models
Xu Shen
Yili Wang
Kaixiong Zhou
Shirui Pan
Xin Wang
101
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BotDGT: Dynamicity-aware Social Bot Detection with Dynamic Graph
  Transformers
BotDGT: Dynamicity-aware Social Bot Detection with Dynamic Graph Transformers
Buyun He
Yingguang Yang
Qi Wu
Hao Liu
Renyu Yang
Hao Peng
Xiang Wang
Yong Liao
P. Zhou
57
9
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Graph Machine Learning in the Era of Large Language Models (LLMs)
Graph Machine Learning in the Era of Large Language Models (LLMs)
Wenqi Fan
Shijie Wang
Jiani Huang
Zhikai Chen
Yu Song
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Haitao Mao
Hui Liu
Xiaorui Liu
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AI4CE
128
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A Survey of Large Language Models on Generative Graph Analytics: Query, Learning, and Applications
A Survey of Large Language Models on Generative Graph Analytics: Query, Learning, and Applications
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126
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0
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FedTAD: Topology-aware Data-free Knowledge Distillation for Subgraph
  Federated Learning
FedTAD: Topology-aware Data-free Knowledge Distillation for Subgraph Federated Learning
Yinlin Zhu
Miao Hu
Zhengyu Wu
Di Wu
Di Wu
Ronghua Li
FedML
123
9
0
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CKGConv: General Graph Convolution with Continuous Kernels
CKGConv: General Graph Convolution with Continuous Kernels
Liheng Ma
Soumyasundar Pal
Yitian Zhang
Jiaming Zhou
Yingxue Zhang
Mark Coates
94
5
0
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Graph Convolutional Network For Semi-supervised Node Classification With
  Subgraph Sketching
Graph Convolutional Network For Semi-supervised Node Classification With Subgraph Sketching
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Jun Xian
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0
0
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GraphER: A Structure-aware Text-to-Graph Model for Entity and Relation
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GraphER: A Structure-aware Text-to-Graph Model for Entity and Relation Extraction
Urchade Zaratiana
Nadi Tomeh
Niama El Khbir
Pierre Holat
Thierry Charnois
117
1
0
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Improving the interpretability of GNN predictions through
  conformal-based graph sparsification
Improving the interpretability of GNN predictions through conformal-based graph sparsification
Pablo Sánchez-Martín
Kinaan Aamir Khan
Isabel Valera
104
4
0
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Learning to Solve the Constrained Most Probable Explanation Task in
  Probabilistic Graphical Models
Learning to Solve the Constrained Most Probable Explanation Task in Probabilistic Graphical Models
Shivvrat Arya
Tahrima Rahman
Vibhav Gogate
TPM
114
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On the Scalability of GNNs for Molecular Graphs
On the Scalability of GNNs for Molecular Graphs
Maciej Sypetkowski
Frederik Wenkel
Farimah Poursafaei
Nia Dickson
Karush Suri
Philip Fradkin
Dominique Beaini
GNNAI4CE
107
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0
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CORE: Data Augmentation for Link Prediction via Information Bottleneck
CORE: Data Augmentation for Link Prediction via Information Bottleneck
Kaiwen Dong
Zhichun Guo
Nitesh Chawla
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You do not have to train Graph Neural Networks at all on text-attributed
  graphs
You do not have to train Graph Neural Networks at all on text-attributed graphs
Kaiwen Dong
Zhichun Guo
Nitesh Chawla
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Interpolation and differentiation of alchemical degrees of freedom in
  machine learning interatomic potentials
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials
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Rafael Gómez-Bombarelli
AI4CE
86
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