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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
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
Paul Fuchs
Michał Sanocki
Julija Zavadlav
144
1
0
31 Jan 2025
Rethinking Functional Brain Connectome Analysis: Do Graph Deep Learning Models Help?
Rethinking Functional Brain Connectome Analysis: Do Graph Deep Learning Models Help?
Keqi Han
Yao Su
Lifang He
Liang Zhan
Sergey Plis
Vince D. Calhoun
Carl Yang
AI4CE
114
1
0
28 Jan 2025
Graph Condensation: A Survey
Graph Condensation: A Survey
Xin Gao
Junliang Yu
Wei Jiang
Tong Chen
Wentao Zhang
Hongzhi Yin
DD
294
21
0
28 Jan 2025
Field-level simulation-based inference with galaxy catalogs: the impact of systematic effects
Field-level simulation-based inference with galaxy catalogs: the impact of systematic effects
Natalí S. M. de Santi
F. Villaescusa-Navarro
L. Abramo
Helen Shao
Lucia A. Perez
...
F. Marinacci
D. Spergel
K. Dolag
L. Hernquist
M. Vogelsberger
255
5
0
28 Jan 2025
Learning local equivariant representations for quantum operators
Learning local equivariant representations for quantum operators
Zhanghao Zhouyin
Zixi Gan
MingKang Liu
S. K. Pandey
Linfeng Zhang
Qiangqiang Gu
212
5
0
28 Jan 2025
FIT-GNN: Faster Inference Time for GNNs Using Coarsening
FIT-GNN: Faster Inference Time for GNNs Using Coarsening
Shubhajit Roy
Hrriday Ruparel
Kishan Ved
Anirban Dasgupta
GNNAI4CE
175
0
0
28 Jan 2025
Personalized Layer Selection for Graph Neural Networks
Personalized Layer Selection for Graph Neural Networks
Kartik Sharma
Vineeth Rakesh Mohan
Yingtong Dou
Srijan Kumar
Mahashweta Das
136
0
0
24 Jan 2025
KAA: Kolmogorov-Arnold Attention for Enhancing Attentive Graph Neural Networks
KAA: Kolmogorov-Arnold Attention for Enhancing Attentive Graph Neural Networks
Taoran Fang
Tianhong Gao
Chunping Wang
Yihao Shang
Wei Chow
Lei Chen
Yang Yang
211
2
0
23 Jan 2025
FedGrAINS: Personalized SubGraph Federated Learning with Adaptive Neighbor Sampling
FedGrAINS: Personalized SubGraph Federated Learning with Adaptive Neighbor Sampling
Emir Ceyani
Han Xie
Baturalp Buyukates
Carl Yang
Salman Avestimehr
FedML
300
0
0
22 Jan 2025
MoGERNN: An Inductive Traffic Predictor for Unobserved Locations in Dynamic Sensing Networks
MoGERNN: An Inductive Traffic Predictor for Unobserved Locations in Dynamic Sensing Networks
Qishen Zhou
Yifan Zhang
Michail A. Makridis
Anastasios Kouvelas
Yibing Wang
Simon Hu
AI4TS
137
1
0
21 Jan 2025
ReFactor GNNs: Revisiting Factorisation-based Models from a Message-Passing Perspective
ReFactor GNNs: Revisiting Factorisation-based Models from a Message-Passing Perspective
Yihong Chen
Pushkar Mishra
Luca Franceschi
Pasquale Minervini
Pontus Stenetorp
Sebastian Riedel
192
21
0
17 Jan 2025
Enhancing Graph Self-Supervised Learning with Graph Interplay
Enhancing Graph Self-Supervised Learning with Graph Interplay
Xinjian Zhao
Wei Pang
Xiangru Jian
Yaoyao Xu
Chaolong Ying
Tianshu Yu
233
0
0
17 Jan 2025
Higher-Order Topological Directionality and Directed Simplicial Neural Networks
Higher-Order Topological Directionality and Directed Simplicial Neural Networks
Manuel Lecha
Andrea Cavallo
Francesca Dominici
Elvin Isufi
Claudio Battiloro
AI4CE
264
4
0
17 Jan 2025
CureGraph: Contrastive Multi-Modal Graph Representation Learning for Urban Living Circle Health Profiling and Prediction
CureGraph: Contrastive Multi-Modal Graph Representation Learning for Urban Living Circle Health Profiling and Prediction
Jinlin Li
Xiao Zhou
174
0
0
13 Jan 2025
Optimality of Message-Passing Architectures for Sparse Graphs
Optimality of Message-Passing Architectures for Sparse Graphs
Aseem Baranwal
Kimon Fountoulakis
Aukosh Jagannath
199
11
0
10 Jan 2025
Data-Driven Radio Propagation Modeling using Graph Neural Networks
Data-Driven Radio Propagation Modeling using Graph Neural Networks
Adrien Bufort
Laurent Lebocq
Stefan Cathabard
GNN
85
3
0
08 Jan 2025
CONTINUUM: Detecting APT Attacks through Spatial-Temporal Graph Neural Networks
CONTINUUM: Detecting APT Attacks through Spatial-Temporal Graph Neural Networks
Atmane Ayoub Mansour Bahar
Kamel Soaid Ferrahi
Mohamed-Lamine Messai
H. Seba
Karima Amrouche
86
0
0
08 Jan 2025
Graph Learning for Numeric Planning
Graph Learning for Numeric Planning
Dillon Z. Chen
Sylvie Thiébaux
116
0
0
08 Jan 2025
Optimizing Supply Chain Networks with the Power of Graph Neural Networks
Optimizing Supply Chain Networks with the Power of Graph Neural Networks
Chi-Sheng Chen
Ying-Jung Chen
AI4TS
82
3
0
07 Jan 2025
Balancing Efficiency and Expressiveness: Subgraph GNNs with Walk-Based Centrality
Balancing Efficiency and Expressiveness: Subgraph GNNs with Walk-Based Centrality
Joshua Southern
Yam Eitan
Guy Bar-Shalom
Michael M. Bronstein
Haggai Maron
Fabrizio Frasca
106
1
0
06 Jan 2025
Hybridising Reinforcement Learning and Heuristics for Hierarchical Directed Arc Routing Problems
Van Quang Nguyen
Quoc Chuong Nguyen
Thu Huong Dang
Truong-Son Hy
135
0
0
03 Jan 2025
Open-Book Neural Algorithmic Reasoning
Hefei Li
Chao Peng
Chenyang Xu
Zhengfeng Yang
LRM
197
1
0
03 Jan 2025
Graph Triple Attention Network: A Decoupled Perspective
Graph Triple Attention Network: A Decoupled Perspective
Xiaotang Wang
Yun Zhu
Haizhou Shi
Yongchao Liu
Chuntao Hong
198
3
0
03 Jan 2025
On the Probability of Necessity and Sufficiency of Explaining Graph Neural Networks: A Lower Bound Optimization Approach
On the Probability of Necessity and Sufficiency of Explaining Graph Neural Networks: A Lower Bound Optimization Approach
Ruichu Cai
Yuxuan Zhu
Xuexin Chen
Yuan Fang
Min-man Wu
Jie Qiao
Zijian Li
123
8
0
31 Dec 2024
ViDTA: Enhanced Drug-Target Affinity Prediction via Virtual Graph Nodes
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ViDTA: Enhanced Drug-Target Affinity Prediction via Virtual Graph Nodes and Attention-based Feature Fusion
Minghui Li
Zikang Guo
Yang Wu
Peijin Guo
Yao Shi
Shengshan Hu
Wei Wan
Shengqing Hu
70
2
0
27 Dec 2024
Introduction to Graph Neural Networks: A Starting Point for Machine
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Introduction to Graph Neural Networks: A Starting Point for Machine Learning Engineers
James H. Tanis
Chris Giannella
Adrian V. Mariano
AI4CEGNNFaMLPINN
131
0
0
27 Dec 2024
Point-DeepONet: A Deep Operator Network Integrating PointNet for
  Nonlinear Analysis of Non-Parametric 3D Geometries and Load Conditions
Point-DeepONet: A Deep Operator Network Integrating PointNet for Nonlinear Analysis of Non-Parametric 3D Geometries and Load Conditions
Jangseop Park
Namwoo Kang
AI4CE3DPC
115
1
0
24 Dec 2024
Line Graph Vietoris-Rips Persistence Diagram for Topological Graph
  Representation Learning
Line Graph Vietoris-Rips Persistence Diagram for Topological Graph Representation Learning
Jaesun Shin
Eunjoo Jeon
Taewon Cho
Namkyeong Cho
Youngjune Gwon
116
0
0
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MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights
Jingjing Hu
D. Guo
Zhan Si
Deguang Liu
Yunfeng Diao
Jing Zhang
Jinxing Zhou
Meng Wang
Mamba
226
1
0
21 Dec 2024
Pre-training Graph Neural Networks on Molecules by Using
  Subgraph-Conditioned Graph Information Bottleneck
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck
Van Thuy Hoang
O-Joun Lee
AI4CE
139
1
0
20 Dec 2024
Future Research Avenues for Artificial Intelligence in Digital Gaming:
  An Exploratory Report
Future Research Avenues for Artificial Intelligence in Digital Gaming: An Exploratory Report
Markus Dablander
164
0
0
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GNN Applied to Ego-nets for Friend Suggestions
GNN Applied to Ego-nets for Friend Suggestions
Evgeny Zamyatin
GNN
121
0
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EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport
  for 3D Molecular Conformation Prediction
EquiFlow: Equivariant Conditional Flow Matching with Optimal Transport for 3D Molecular Conformation Prediction
Qingwen Tian
Yuxin Xu
Yixuan Yang
Zhen Wang
Ziqi Liu
Pengju Yan
Xiaolin Li
116
1
0
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A Comparative Study on Dynamic Graph Embedding based on Mamba and Transformers
A Comparative Study on Dynamic Graph Embedding based on Mamba and Transformers
Ashish Parmanand Pandey
Alan John Varghese
Sarang Patil
Mengjia Xu
Mamba
262
0
0
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Multi-Class and Multi-Task Strategies for Neural Directed Link
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Multi-Class and Multi-Task Strategies for Neural Directed Link Prediction
Claudio Moroni
Claudio Borile
Carolina Mattsson
Michele Starnini
Andre' Panisson
120
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A Decade of Deep Learning: A Survey on The Magnificent Seven
A Decade of Deep Learning: A Survey on The Magnificent Seven
Dilshod Azizov
Muhammad Arslan Manzoor
Velibor Bojkovic
Yingxu Wang
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Liang Li
Siwei Liu
Yu Zhong
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Shangsong Liang
OODAI4TSMedIm
175
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A Context-Enhanced Framework for Sequential Graph Reasoning
A Context-Enhanced Framework for Sequential Graph Reasoning
Shuo Shi
Chao Peng
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Zhengfeng Yang
150
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A Dynamical Systems-Inspired Pruning Strategy for Addressing
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A Dynamical Systems-Inspired Pruning Strategy for Addressing Oversmoothing in Graph Neural Networks
Biswadeep Chakraborty
H. Kumar
Saibal Mukhopadhyay
142
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Towards Graph Foundation Models: A Study on the Generalization of Positional and Structural Encodings
Towards Graph Foundation Models: A Study on the Generalization of Positional and Structural Encodings
Billy Joe Franks
Moshe Eliasof
Semih Cantürk
Guy Wolf
Carola-Bibiane Schönlieb
Sophie Fellenz
Marius Kloft
AI4CE
147
1
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GraphNeuralNetworks.jl: Deep Learning on Graphs with Julia
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Aurora Rossi
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82
0
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A Self-guided Multimodal Approach to Enhancing Graph Representation
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Zhepeng Wang
Runxue Bao
Yawen Wu
Guodong Liu
Lei Yang
Liang Zhan
Feng Zheng
Weiwen Jiang
Yanfu Zhang
183
0
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Implicit Delta Learning of High Fidelity Neural Network Potentials
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Stephan Thaler
Cristian Gabellini
Nikhil Shenoy
Prudencio Tossou
AI4CE
164
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Training MLPs on Graphs without Supervision
Training MLPs on Graphs without Supervision
Zehong Wang
Zheyuan Zhang
Chuxu Zhang
Yanfang Ye
128
10
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3D Interaction Geometric Pre-training for Molecular Relational Learning
3D Interaction Geometric Pre-training for Molecular Relational Learning
Namkyeong Lee
Yunhak Oh
Heewoong Noh
Gyoung S. Na
Minkai Xu
Hanchen Wang
Tianfan Fu
Chanyoung Park
AI4CE
112
0
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Geographical Information Alignment Boosts Traffic Analysis via Transpose
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Xiangyu Jiang
Xiwen Chen
Hao Wang
Abolfazl Razi
109
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Multigraph Message Passing with Bi-Directional Multi-Edge Aggregations
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Kubilay Atasu
112
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A Generalized Unified Skew-Normal Process with Neural Bayes Inference
A Generalized Unified Skew-Normal Process with Neural Bayes Inference
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SyDa
462
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Joint Combinatorial Node Selection and Resource Allocations in the
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Mahdi Salahshour
Amirahmad Shafiee
Mojtaba Tefagh
119
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Knowledge-aware Evolutionary Graph Neural Architecture Search
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Jiaxuan Zhao
Lingling Li
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152
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Graph Transformer Networks for Accurate Band Structure Prediction: An
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Tao Sun
Hexin Bai
Jeng-Yuan Tsai
Haibin Ling
Q. Yan
111
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