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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 / 3,251 papers shown
Title
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery
Xiaobao Huang
Yihong Ma
Anjali Gurajapu
Jules Schleinitz
Zhichun Guo
Sarah E. Reisman
Nitesh Chawla
23
0
0
21 May 2025
Directional Non-Commutative Monoidal Structures for Compositional Embeddings in Machine Learning
Directional Non-Commutative Monoidal Structures for Compositional Embeddings in Machine Learning
Mahesh Godavarti
CoGe
56
3
0
21 May 2025
Beyond Node Attention: Multi-Scale Harmonic Encoding for Feature-Wise Graph Message Passing
Beyond Node Attention: Multi-Scale Harmonic Encoding for Feature-Wise Graph Message Passing
Longlong Li
Cunquan Qu
Guanghui Wang
74
0
0
21 May 2025
Nonparametric Teaching for Graph Property Learners
Nonparametric Teaching for Graph Property Learners
Chen Zhang
Weixin Bu
Zhaochun Ren
Ziyue Liu
Yik-Chung Wu
Ngai Wong
147
0
0
20 May 2025
Learning (Approximately) Equivariant Networks via Constrained Optimization
Learning (Approximately) Equivariant Networks via Constrained Optimization
Andrei Manolache
Luiz F.O. Chamon
Mathias Niepert
126
0
0
19 May 2025
Graph Alignment for Benchmarking Graph Neural Networks and Learning Positional Encodings
Graph Alignment for Benchmarking Graph Neural Networks and Learning Positional Encodings
Adrien Lagesse
Marc Lelarge
79
0
0
19 May 2025
Structured Representation
Structured Representation
Arun Kumar
Paul Schrater
132
0
0
17 May 2025
Finding Counterfactual Evidences for Node Classification
Finding Counterfactual Evidences for Node Classification
Dazhuo Qiu
Jinwen Chen
Arijit Khan
Yan Zhao
Francesco Bonchi
CML
69
0
0
16 May 2025
Graph Representational Learning: When Does More Expressivity Hurt Generalization?
Graph Representational Learning: When Does More Expressivity Hurt Generalization?
Sohir Maskey
Raffaele Paolino
Fabian Jogl
Gitta Kutyniok
Johannes F. Lutzeyer
102
0
0
16 May 2025
Graph and Simplicial Complex Prediction Gaussian Process via the Hodgelet Representations
Graph and Simplicial Complex Prediction Gaussian Process via the Hodgelet Representations
Mathieu Alain
So Takao
Xiaowen Dong
Bastian Rieck
Emmanuel Noutahi
71
0
0
16 May 2025
Halting Recurrent GNNs and the Graded $μ$-Calculus
Halting Recurrent GNNs and the Graded μμμ-Calculus
Jeroen Bollen
Jan Van den Bussche
Stijn Vansummeren
Jonni Virtema
57
0
0
16 May 2025
Relational Graph Transformer
Relational Graph Transformer
Vijay Prakash Dwivedi
Sri Jaladi
Yangyi Shen
Federico López
Charilaos I. Kanatsoulis
Rishi Puri
Matthias Fey
Jure Leskovec
79
1
0
16 May 2025
Negative Metric Learning for Graphs
Negative Metric Learning for Graphs
Yiyang Zhao
Chengpei Wu
Lilin Zhang
Ning Yang
66
0
0
15 May 2025
Uniform Loss vs. Specialized Optimization: A Comparative Analysis in Multi-Task Learning
Uniform Loss vs. Specialized Optimization: A Comparative Analysis in Multi-Task Learning
Gabriel S. Gama
Valdir Grassi Jr
MoMe
103
0
0
15 May 2025
Learning Repetition-Invariant Representations for Polymer Informatics
Learning Repetition-Invariant Representations for Polymer Informatics
Yihan Zhu
Gang Liu
Eric Inae
Tengfei Luo
Meng Jiang
104
0
0
15 May 2025
Schreier-Coset Graph Propagation
Schreier-Coset Graph Propagation
Aryan Mishra
Lizhen Lin
111
0
0
15 May 2025
Efficient Mixed Precision Quantization in Graph Neural Networks
Efficient Mixed Precision Quantization in Graph Neural Networks
Samir Moustafa
Nils M. Kriege
Wilfried Gansterer
GNNMQ
73
0
0
14 May 2025
Enhancing the Efficiency of Complex Systems Crystal Structure Prediction by Active Learning Guided Machine Learning Potential
Enhancing the Efficiency of Complex Systems Crystal Structure Prediction by Active Learning Guided Machine Learning Potential
Jiaxiang Li
Junwei Feng
Jie Luo
Bowen Jiang
Xiangyu Zheng
...
Keith Butler
Hanyu Liu
Congwei Xie
Yu Xie
Yanming Ma
50
0
0
13 May 2025
Domain-Adversarial Anatomical Graph Networks for Cross-User Human Activity Recognition
Domain-Adversarial Anatomical Graph Networks for Cross-User Human Activity Recognition
Xiaozhou Ye
Kevin I-Kai Wang
60
0
0
08 May 2025
Wide & Deep Learning for Node Classification
Wide & Deep Learning for Node Classification
Yancheng Chen
Wenguo Yang
Zhipeng Jiang
GNN
112
0
0
04 May 2025
Repetition Makes Perfect: Recurrent Sum-GNNs Match Message Passing Limit
Repetition Makes Perfect: Recurrent Sum-GNNs Match Message Passing Limit
Eran Rosenbluth
Martin Grohe
84
1
0
01 May 2025
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contribution for Molecular Odor Prediction
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contribution for Molecular Odor Prediction
Hong Xin Xie
Jian De Sun
Fan Fu Xue
Zi Fei Han
S. Feng
Qi Chen
121
0
0
01 May 2025
SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction
SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction
Junchi Liu
Ying Tang
Sergei Tretiak
Wenhui Duan
Liujiang Zhou
186
0
0
01 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Xinyu Wang
Jinbo Bi
Minghu Song
CLL
121
0
0
01 May 2025
Scalable Multi-Task Learning for Particle Collision Event Reconstruction with Heterogeneous Graph Neural Networks
Scalable Multi-Task Learning for Particle Collision Event Reconstruction with Heterogeneous Graph Neural Networks
William Sutcliffe
Marta Calvi
Simone Capelli
Jonas Eschle
J. G. Pardiñas
Abhijit Mathad
Azusa Uzuki
N. Serra
66
0
0
30 Apr 2025
Learning Laplacian Positional Encodings for Heterophilous Graphs
Learning Laplacian Positional Encodings for Heterophilous Graphs
Michael Ito
Jiong Zhu
Dexiong Chen
Danai Koutra
Jenna Wiens
385
2
0
29 Apr 2025
Understanding GNNs and Homophily in Dynamic Node Classification
Understanding GNNs and Homophily in Dynamic Node Classification
Michael Ito
Danai Koutra
Jenna Wiens
119
2
0
29 Apr 2025
Learning Hierarchical Interaction for Accurate Molecular Property Prediction
Learning Hierarchical Interaction for Accurate Molecular Property Prediction
Huiyang Hong
Xinkai Wu
Hongyu Sun
Chaoyang Xie
Qi Wang
Yongqian Li
187
0
0
28 Apr 2025
Disentangled Graph Representation Based on Substructure-Aware Graph Optimal Matching Kernel Convolutional Networks
Disentangled Graph Representation Based on Substructure-Aware Graph Optimal Matching Kernel Convolutional Networks
Mao Wang
Tao Wu
Xingping Xian
Shaojie Qiao
Weina Niu
Canyixing Cui
134
0
0
23 Apr 2025
Graph Learning at Scale: Characterizing and Optimizing Pre-Propagation GNNs
Graph Learning at Scale: Characterizing and Optimizing Pre-Propagation GNNs
Zichao Yue
Chenhui Deng
Zhiru Zhang
AI4CE
77
0
0
17 Apr 2025
AI-Driven Code Refactoring: Using Graph Neural Networks to Enhance Software Maintainability
AI-Driven Code Refactoring: Using Graph Neural Networks to Enhance Software Maintainability
Gopichand Bandarupalli
40
5
0
14 Apr 2025
Weight-of-Thought Reasoning: Exploring Neural Network Weights for Enhanced LLM Reasoning
Weight-of-Thought Reasoning: Exploring Neural Network Weights for Enhanced LLM Reasoning
Saif Punjwani
Larry Heck
LRM
93
0
0
14 Apr 2025
Computer-Aided Layout Generation for Building Design: A Review
Computer-Aided Layout Generation for Building Design: A Review
Jiachen Liu
Yuan Xue
Haomiao Ni
Rui Yu
Zihan Zhou
S. X. Huang
3DVAI4CE
139
0
0
13 Apr 2025
Spatially Directional Dual-Attention GAT for Spatial Fluoride Health Risk Modeling
Spatially Directional Dual-Attention GAT for Spatial Fluoride Health Risk Modeling
Da Yuan
36
0
0
13 Apr 2025
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction
Robert Appleton
Brian C Barnes
Alejandro Strachan
FedMLAI4CE
66
0
0
09 Apr 2025
Boosting Relational Deep Learning with Pretrained Tabular Models
Boosting Relational Deep Learning with Pretrained Tabular Models
Veronica Lachi
Antonio Longa
Beatrice Bevilacqua
Bruno Lepri
Andrea Passerini
Bruno Ribeiro
LMTDAI4CE
60
0
0
07 Apr 2025
GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction
GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction
Yoshitaka Inoue
Tianfan Fu
Augustin Luna
53
0
0
07 Apr 2025
Divergent Paths: Separating Homophilic and Heterophilic Learning for Enhanced Graph-level Representations
Divergent Paths: Separating Homophilic and Heterophilic Learning for Enhanced Graph-level Representations
Han Lei
Jiaxing Xu
Xia Dong
Yiping Ke
GNN
86
0
0
06 Apr 2025
Quantifying Robustness: A Benchmarking Framework for Deep Learning Forecasting in Cyber-Physical Systems
Quantifying Robustness: A Benchmarking Framework for Deep Learning Forecasting in Cyber-Physical Systems
Alexander Windmann
Henrik S. Steude
Daniel Boschmann
Oliver Niggemann
AI4TSOOD
137
1
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04 Apr 2025
NuWa: Deriving Lightweight Task-Specific Vision Transformers for Edge Devices
NuWa: Deriving Lightweight Task-Specific Vision Transformers for Edge Devices
Ziteng Wei
Qiang He
Bing Li
Feifei Chen
Yun Yang
ViT
48
0
0
04 Apr 2025
Fourier Sliced-Wasserstein Embedding for Multisets and Measures
Fourier Sliced-Wasserstein Embedding for Multisets and Measures
Tal Amir
Nadav Dym
181
5
0
03 Apr 2025
Refining Interactions: Enhancing Anisotropy in Graph Neural Networks with Language Semantics
Refining Interactions: Enhancing Anisotropy in Graph Neural Networks with Language Semantics
Zhaoxing Li
Xiaoming Zhang
Haifeng Zhang
Chengxiang Liu
98
0
0
02 Apr 2025
Efficient n-body simulations using physics informed graph neural networks
Efficient n-body simulations using physics informed graph neural networks
Víctor Ramos-Osuna
Alberto Díaz-Álvarez
Raúl Lara-Cabrera
AI4CE
98
0
0
01 Apr 2025
Graph Transformer-Based Flood Susceptibility Mapping: Application to the French Riviera and Railway Infrastructure Under Climate Change
Graph Transformer-Based Flood Susceptibility Mapping: Application to the French Riviera and Railway Infrastructure Under Climate Change
Sreenath Vemula
Filippo Gatti
Pierre Jehel
AI4CE
39
0
0
31 Mar 2025
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks
Fabian L. Thiemann
Thiago Reschützegger
Massimiliano Esposito
Tseden Taddese
Juan D. Olarte-Plata
Fausto Martelli
AI4CE
130
1
0
31 Mar 2025
Interpretable Machine Learning in Physics: A Review
Interpretable Machine Learning in Physics: A Review
Sebastian Johann Wetzel
Seungwoong Ha
Raban Iten
Miriam Klopotek
Ziming Liu
AI4CE
160
2
0
30 Mar 2025
Multimodal machine learning with large language embedding model for polymer property prediction
Multimodal machine learning with large language embedding model for polymer property prediction
Tianren Zhang
Dai-Bei Yang
197
0
0
29 Mar 2025
Towards Efficient Training of Graph Neural Networks: A Multiscale Approach
Towards Efficient Training of Graph Neural Networks: A Multiscale Approach
Eshed Gal
Moshe Eliasof
Carola-Bibiane Schönlieb
Eldad Haber
E. Haber
Eran Treister
GNNAI4CE
179
1
0
25 Mar 2025
Graph neural networks extrapolate out-of-distribution for shortest paths
Graph neural networks extrapolate out-of-distribution for shortest paths
Robert Nerem
Samantha Chen
Sanjoy Dasgupta
Yusu Wang
98
1
0
24 Mar 2025
Enhance GNNs with Reliable Confidence Estimation via Adversarial Calibration Learning
Enhance GNNs with Reliable Confidence Estimation via Adversarial Calibration Learning
Yilong Wang
Jing Zhang
Tianxiang Zhao
Suhang Wang
AAML
83
1
0
23 Mar 2025
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