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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
Thermodynamics-Consistent Graph Neural Networks
Thermodynamics-Consistent Graph Neural Networks
Jan G. Rittig
Alexander Mitsos
AI4CE
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Ask Questions with Double Hints: Visual Question Generation with
  Answer-awareness and Region-reference
Ask Questions with Double Hints: Visual Question Generation with Answer-awareness and Region-reference
Kai Shen
Lingfei Wu
Siliang Tang
Fangli Xu
Bo Long
Yueting Zhuang
Jian Pei
70
0
0
06 Jul 2024
LMSeg: A deep graph message-passing network for efficient and accurate
  semantic segmentation of large-scale 3D landscape meshes
LMSeg: A deep graph message-passing network for efficient and accurate semantic segmentation of large-scale 3D landscape meshes
Zexian Huang
K. Khoshelham
Gunditj Mirring Traditional Owners Corporation
Martin Tomko
3DV
51
1
0
05 Jul 2024
SSP-GNN: Learning to Track via Bilevel Optimization
SSP-GNN: Learning to Track via Bilevel Optimization
Griffin Golias
Masa Nakura-Fan
Vitaly Ablavsky
VOT
73
0
0
05 Jul 2024
Learning Geometric Invariant Features for Classification of Vector Polygons with Graph Message-passing Neural Network
Learning Geometric Invariant Features for Classification of Vector Polygons with Graph Message-passing Neural Network
Zexian Huang
K. Khoshelham
Martin Tomko
102
1
0
05 Jul 2024
Foundations and Frontiers of Graph Learning Theory
Foundations and Frontiers of Graph Learning Theory
Yu Huang
Min Zhou
Menglin Yang
Zhen Wang
Muhan Zhang
Jie Wang
Hong Xie
Hao Wang
Defu Lian
Enhong Chen
AI4CEGNN
156
2
0
03 Jul 2024
ITEM: Improving Training and Evaluation of Message-Passing based GNNs
  for top-k recommendation
ITEM: Improving Training and Evaluation of Message-Passing based GNNs for top-k recommendation
Yannis Karmim
Elias Ramzi
Raphael Fournier SÑiehotta
Nicolas Thome
69
0
0
03 Jul 2024
Contrast then Memorize: Semantic Neighbor Retrieval-Enhanced Inductive
  Multimodal Knowledge Graph Completion
Contrast then Memorize: Semantic Neighbor Retrieval-Enhanced Inductive Multimodal Knowledge Graph Completion
Yu Zhao
Ying Zhang
Baohang Zhou
Xinying Qian
Kehui Song
Xiangrui Cai
62
2
0
03 Jul 2024
SF-GNN: Self Filter for Message Lossless Propagation in Deep Graph
  Neural Network
SF-GNN: Self Filter for Message Lossless Propagation in Deep Graph Neural Network
Yushan Zhu
Wen Zhang
Yajing Xu
Zhen Yao
Yin Hua
Huajun Chen
99
0
0
03 Jul 2024
Differential Encoding for Improved Representation Learning over Graphs
Differential Encoding for Improved Representation Learning over Graphs
Haimin Zhang
Jiahao Xia
Min Xu
91
0
0
03 Jul 2024
On the Robustness of Graph Reduction Against GNN Backdoor
On the Robustness of Graph Reduction Against GNN Backdoor
Yuxuan Zhu
Michael Mandulak
Kerui Wu
George Slota
Yuseok Jeon
Ka-Ho Chow
Lei Yu
AAML
62
1
0
02 Jul 2024
DiGRAF: Diffeomorphic Graph-Adaptive Activation Function
DiGRAF: Diffeomorphic Graph-Adaptive Activation Function
Krishna Sri Ipsit Mantri
Xinzhi Wang
Carola-Bibiane Schönlieb
Bruno Ribeiro
Beatrice Bevilacqua
Moshe Eliasof
GNN
94
2
0
02 Jul 2024
Unveiling Global Interactive Patterns across Graphs: Towards
  Interpretable Graph Neural Networks
Unveiling Global Interactive Patterns across Graphs: Towards Interpretable Graph Neural Networks
Yuwen Wang
Shunyu Liu
Tongya Zheng
Kaixuan Chen
Mingli Song
AI4CE
88
5
0
02 Jul 2024
On the Expressive Power of Sparse Geometric MPNNs
On the Expressive Power of Sparse Geometric MPNNs
Yonatan Sverdlov
Nadav Dym
124
4
0
02 Jul 2024
SE(3)-Hyena Operator for Scalable Equivariant Learning
SE(3)-Hyena Operator for Scalable Equivariant Learning
Artem Moskalev
Mangal Prakash
Rui Liao
Tommaso Mansi
102
2
0
01 Jul 2024
PointViG: A Lightweight GNN-based Model for Efficient Point Cloud
  Analysis
PointViG: A Lightweight GNN-based Model for Efficient Point Cloud Analysis
Qiang Zheng
Yafei Qi
Chen Wang
Chao Zhang
Jian Sun
3DPC
96
2
0
01 Jul 2024
Revisiting Random Walks for Learning on Graphs
Revisiting Random Walks for Learning on Graphs
Jinwoo Kim
Olga Zaghen
Ayhan Suleymanzade
Youngmin Ryou
Seunghoon Hong
178
1
0
01 Jul 2024
BADM: Batch ADMM for Deep Learning
BADM: Batch ADMM for Deep Learning
Ouya Wang
Shenglong Zhou
Geoffrey Ye Li
ODL
140
1
0
30 Jun 2024
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets
Jintai Chen
Yaojun Hu
Mingchen Cai
Yingzhou Lu
Yue Wang
...
Yuqiang Li
Lucas Glass
Tianfan Fu
Marinka Zitnik
Tianfan Fu
131
0
0
30 Jun 2024
Learning System Dynamics without Forgetting
Learning System Dynamics without Forgetting
Xikun Zhang
Dongjin Song
Yushan Jiang
Yixin Chen
Dacheng Tao
AI4CE
147
2
0
30 Jun 2024
Graph Neural Networks Gone Hogwild
Graph Neural Networks Gone Hogwild
Olga Solodova
Nick Richardson
Deniz Oktay
Ryan P. Adams
AI4CEGNN
142
1
0
29 Jun 2024
ModeConv: A Novel Convolution for Distinguishing Anomalous and Normal
  Structural Behavior
ModeConv: A Novel Convolution for Distinguishing Anomalous and Normal Structural Behavior
Melanie Schaller
Daniel Schlor
Andreas Hotho
63
3
0
28 Jun 2024
Leveraging Contrastive Learning for Enhanced Node Representations in
  Tokenized Graph Transformers
Leveraging Contrastive Learning for Enhanced Node Representations in Tokenized Graph Transformers
Jinsong Chen
Hanpeng Liu
John E. Hopcroft
Kun He
108
6
0
27 Jun 2024
NTFormer: A Composite Node Tokenized Graph Transformer for Node
  Classification
NTFormer: A Composite Node Tokenized Graph Transformer for Node Classification
Jinsong Chen
Siyu Jiang
Kun He
110
2
0
27 Jun 2024
What Is Missing In Homophily? Disentangling Graph Homophily For Graph
  Neural Networks
What Is Missing In Homophily? Disentangling Graph Homophily For Graph Neural Networks
Yilun Zheng
Sitao Luan
Lihui Chen
117
6
0
27 Jun 2024
MissionGNN: Hierarchical Multimodal GNN-based Weakly Supervised Video Anomaly Recognition with Mission-Specific Knowledge Graph Generation
MissionGNN: Hierarchical Multimodal GNN-based Weakly Supervised Video Anomaly Recognition with Mission-Specific Knowledge Graph Generation
Sanggeon Yun
Ryozo Masukawa
Minhyoung Na
Mohsen Imani
129
8
0
27 Jun 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Piotr Gaiñski
Michał Koziarski
Krzysztof Maziarz
Marwin H. S. Segler
Jacek Tabor
Marek Śmieja
138
4
0
26 Jun 2024
Kolmogorov-Arnold Graph Neural Networks
Kolmogorov-Arnold Graph Neural Networks
Gianluca De Carlo
Andrea Mastropietro
Aris Anagnostopoulos
105
28
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26 Jun 2024
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning
Roman Bresson
Giannis Nikolentzos
G. Panagopoulos
Michail Chatzianastasis
Jun Pang
Michalis Vazirgiannis
181
52
0
26 Jun 2024
GeoMFormer: A General Architecture for Geometric Molecular
  Representation Learning
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
Tianlang Chen
Shengjie Luo
Di He
Shuxin Zheng
Tie-Yan Liu
Liwei Wang
AI4CE
89
6
0
24 Jun 2024
Link Prediction with Untrained Message Passing Layers
Link Prediction with Untrained Message Passing Layers
Lisi Qarkaxhija
Anatol E. Wegner
Ingo Scholtes
86
0
0
24 Jun 2024
Database-Augmented Query Representation for Information Retrieval
Database-Augmented Query Representation for Information Retrieval
Soyeong Jeong
Jinheon Baek
Sukmin Cho
Sung Ju Hwang
Jong C. Park
82
2
0
23 Jun 2024
Graph Edge Representation via Tensor Product Graph Convolutional
  Representation
Graph Edge Representation via Tensor Product Graph Convolutional Representation
Bo Jiang
Sheng Ge
Ziyan Zhang
Beibei Wang
Jin Tang
Bin Luo
GNN
98
0
0
21 Jun 2024
Geometric Self-Supervised Pretraining on 3D Protein Structures using
  Subgraphs
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs
Michail Chatzianastasis
George Dasoulas
Michalis Vazirgiannis
SSL
74
0
0
20 Jun 2024
Global Human-guided Counterfactual Explanations for Molecular Properties
  via Reinforcement Learning
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning
Danqing Wang
Antonis Antoniades
Kha-Dinh Luong
Edwin Zhang
Mert Kosan
Jiachen Li
Ambuj Singh
William Yang Wang
Lei Li
AI4CE
77
0
0
19 Jun 2024
Molecule Graph Networks with Many-body Equivariant Interactions
Molecule Graph Networks with Many-body Equivariant Interactions
Zetian Mao
Jiawen Li
Chen Liang
Diptesh Das
Masato Sumita
Koji Tsuda
Kelin Xia
Koji Tsuda
125
1
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19 Jun 2024
Transferable Watermarking to Self-supervised Pre-trained Graph Encoders
  by Trigger Embeddings
Transferable Watermarking to Self-supervised Pre-trained Graph Encoders by Trigger Embeddings
Xiangyu Zhao
Hanzhou Wu
Xinpeng Zhang
63
1
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19 Jun 2024
Efficient Sharpness-Aware Minimization for Molecular Graph Transformer
  Models
Efficient Sharpness-Aware Minimization for Molecular Graph Transformer Models
Yili Wang
Kaixiong Zhou
Ninghao Liu
Ying Wang
Xin Wang
72
10
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A Unified Framework for Combinatorial Optimization Based on Graph Neural
  Networks
A Unified Framework for Combinatorial Optimization Based on Graph Neural Networks
Yaochu Jin
Xueming Yan
Shiqing Liu
Xiangyu Wang
128
3
0
19 Jun 2024
Demystifying Higher-Order Graph Neural Networks
Demystifying Higher-Order Graph Neural Networks
Maciej Besta
Florian Scheidl
Lukas Gianinazzi
S. Klaiman
Jürgen Müller
Torsten Hoefler
101
3
0
18 Jun 2024
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular
  Property Prediction
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction
Yuyan Liu
Sirui Ding
Sheng Zhou
Wenqi Fan
Qiaoyu Tan
85
11
0
18 Jun 2024
Scalable Expressiveness through Preprocessed Graph Perturbations
Scalable Expressiveness through Preprocessed Graph Perturbations
Danial Saber
Amirali Salehi-Abari
78
1
0
17 Jun 2024
SEFraud: Graph-based Self-Explainable Fraud Detection via Interpretative
  Mask Learning
SEFraud: Graph-based Self-Explainable Fraud Detection via Interpretative Mask Learning
Kaidi Li
Tianmeng Yang
Min Zhou
Jiahao Meng
Shendi Wang
...
Hu Song
Lujia Pan
Fan Yu
Zhenli Sheng
Yunhai Tong
AAML
86
5
0
17 Jun 2024
Global-Local Graph Neural Networks for Node-Classification
Global-Local Graph Neural Networks for Node-Classification
Moshe Eliasof
Eran Treister
151
3
0
16 Jun 2024
Scale Equivariant Graph Metanetworks
Scale Equivariant Graph Metanetworks
Ioannis Kalogeropoulos
Giorgos Bouritsas
Yannis Panagakis
125
11
0
15 Jun 2024
HiFGL: A Hierarchical Framework for Cross-silo Cross-device Federated
  Graph Learning
HiFGL: A Hierarchical Framework for Cross-silo Cross-device Federated Graph Learning
Zhuoning Guo
Duanyi Yao
Qiang Yang
Hao Liu
FedML
87
4
0
15 Jun 2024
Geodesic Distance Between Graphs: A Spectral Metric for Assessing the
  Stability of Graph Neural Networks
Geodesic Distance Between Graphs: A Spectral Metric for Assessing the Stability of Graph Neural Networks
S. S. Shuvo
Ali Aghdaei
Zhuo Feng
89
0
0
15 Jun 2024
A Unified Graph Selective Prompt Learning for Graph Neural Networks
A Unified Graph Selective Prompt Learning for Graph Neural Networks
Bo Jiang
Hao Wu
Ziyan Zhang
Beibei Wang
Jin Tang
72
1
0
15 Jun 2024
Multi-source Unsupervised Domain Adaptation on Graphs with
  Transferability Modeling
Multi-source Unsupervised Domain Adaptation on Graphs with Transferability Modeling
Tianxiang Zhao
Dongsheng Luo
Xiang Zhang
Suhang Wang
61
3
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14 Jun 2024
Rule Based Learning with Dynamic (Graph) Neural Networks
Rule Based Learning with Dynamic (Graph) Neural Networks
Florian Seiffarth
86
1
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14 Jun 2024
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