Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Persistent Homology-induced Graph Ensembles for Time Series Regressions Viet The Nguyen Duy Anh Pham An Thai Le Jans Peter Gunther Gust AI4TS 58 0 0 18 Mar 2025
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Tensor Convolutional Network for Higher-Order Interaction Prediction in Sparse Tensors Jun-Gi Jang Jingrui He A. Margenot Hanghang Tong 38 0 0 14 Mar 2025
Multi-View Node Pruning for Accurate Graph Representation Jiseong Park Hanjin Kim Seojin Kim Jueun Choi 39 0 0 14 Mar 2025
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling Shuqi Lu Xiaohong Ji Bohang Zhang Lin Yao Siyuan Liu Zhifeng Gao Linfeng Zhang Guolin Ke AI4CE 46 1 0 13 Mar 2025
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning Shuan Chen Kye Sung Park Taewan Kim Sunkyu Han Yousung Jung 50 0 0 13 Mar 2025
Towards Graph Foundation Models: A Transferability Perspective Yixuan Wang Wenqi Fan Suhang Wang Yao Ma 43 1 0 13 Mar 2025
Inductive Spatio-Temporal Kriging with Physics-Guided Increment Training Strategy for Air Quality Inference Steve Yang Tao Yang Bo Hu 57 0 0 12 Mar 2025
Evidential Uncertainty Probes for Graph Neural Networks Linlin Yu Kangshuo Li Pritom Kumar Saha Yifei Lou Feng Chen EDL UQCV 87 0 0 11 Mar 2025
Q-MARL: A quantum-inspired algorithm using neural message passing for large-scale multi-agent reinforcement learning Kha Vo Chin-Teng Lin GNN 50 0 0 10 Mar 2025
A Materials Map Integrating Experimental and Computational Data via Graph-Based Machine Learning for Enhanced Materials Discovery Yusuke Hashimoto Xue Jia Hao Li Takaaki Tomai PINN 62 0 0 10 Mar 2025
Deep Cut-informed Graph Embedding and Clustering Zhiyuan Ning Zaitian Wang Ran Zhang Ping Xu Kunpeng Liu ... Chong Chen Pengfei Wang Yuanchun Zhou Erik Cambria Cheng Chen GNN 76 1 0 09 Mar 2025
Using Subgraph GNNs for Node Classification:an Overlooked Potential Approach Qian Zeng Xin Lin Jingyi Gao Yang Yu 73 0 0 09 Mar 2025
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery Shuyi Jia Shitij Govil Manav Ramprasad Victor Fung AI4CE 64 1 0 03 Mar 2025
Depth-Width tradeoffs in Algorithmic Reasoning of Graph Tasks with Transformers Gilad Yehudai Clayton Sanford Maya Bechler-Speicher Orr Fischer Ran Gilad-Bachrach Amir Globerson 55 0 0 03 Mar 2025
InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization Yifan Niu Ziqi Gao Tingyang Xu Yang Liu Yatao Bian Yu Rong Junzhou Huang Jia Li 70 0 0 03 Mar 2025
Channel-Attentive Graph Neural Networks Tuğrul Hasan Karabulut İnci M. Baytaş 44 0 0 01 Mar 2025
A Fused Gromov-Wasserstein Approach to Subgraph Contrastive Learning Amadou S. Sangare Nicolas Dunou Jhony H. Giraldo Fragkiskos D. Malliaros SSL 64 0 0 28 Feb 2025
WaveGAS: Waveform Relaxation for Scaling Graph Neural Networks Jana Vatter Mykhaylo Zayats Marcos Martínez Galindo V. López R. Mayer Hans-Arno Jacobsen Hoang Thanh Lam GNN 50 0 0 27 Feb 2025
Are GNNs doomed by the topology of their input graph? Amine Mohamed Aboussalah Abdessalam Ed-dib 36 0 0 25 Feb 2025
Structure-prior Informed Diffusion Model for Graph Source Localization with Limited Data Hongyi Chen Jingtao Ding Xiaojun Liang Yong Li Xiao-Ping Zhang DiffM 184 0 0 25 Feb 2025
Neural Network Graph Similarity Computation Based on Graph Fusion Zenghui Chang Yiqiao Zhang Hong Cai Chen GNN 73 0 0 25 Feb 2025
Graph Neural Diffusion Networks for Semi-supervised Learning Wei Ye Zexi Huang Yunqi Hong Ambuj K. Singh GNN 82 3 0 24 Feb 2025
Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems Maksim Zhdanov Max Welling Jan-Willem van de Meent AI4CE 49 1 0 24 Feb 2025
Virtual Nodes Can Help: Tackling Distribution Shifts in Federated Graph Learning Xingbo Fu Zihan Chen Yinhan He Song Wang Binchi Zhang Chen Chen Jundong Li OOD FedML 61 1 0 24 Feb 2025
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra Liang Wang Shaozhen Liu Yu Rong Deli Zhao Qiang Liu Shu Wu Liang Wang MedIm 68 2 0 22 Feb 2025
Connecting the geometry and dynamics of many-body complex systems with message passing neural operators N. Gabriel N. Johnson George Em Karniadakis AI4CE 54 0 0 21 Feb 2025
UniASM: Binary Code Similarity Detection without Fine-tuning Yeming Gu Hui Shu Fei Kang Fan Hu 66 10 0 21 Feb 2025
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks Maya Bechler-Speicher Ben Finkelshtein Fabrizio Frasca Luis Muller Jan Tonshoff ... Michael M. Bronstein Mathias Niepert Bryan Perozzi Mikhail Galkin Christopher Morris OOD 97 2 0 21 Feb 2025
Towards Invariance to Node Identifiers in Graph Neural Networks Maya Bechler-Speicher Moshe Eliasof Carola-Bibiane Schönlieb Ran Gilad-Bachrach Amir Globerson 65 1 0 20 Feb 2025
Uncertainty-Aware Graph Structure Learning Shen Han Zhiyao Zhou Jiawei Chen Zhezheng Hao Sheng Zhou Gang Wang Yan Feng Cheng Chen C. Wang 49 2 0 20 Feb 2025
Sampling-based Distributed Training with Message Passing Neural Network P. Kakka Sheel Nidhan Rishikesh Ranade Jay Pathak J. MacArt GNN 80 3 0 20 Feb 2025
Democratizing Large Language Model-Based Graph Data Augmentation via Latent Knowledge Graphs Yushi Feng Tsai Hor Chan Guosheng Yin Lequan Yu 44 1 0 20 Feb 2025
Graph Neural Network-based Spectral Filtering Mechanism for Imbalance Classification in Network Digital Twin Abubakar Isah I. Aliyu Sulaiman Muhammad Rashid Jaehyung Park Minsoo Hahn Jinsul Kim 27 0 0 17 Feb 2025
Machine learning for modelling unstructured grid data in computational physics: a review Sibo Cheng Marc Bocquet Weiping Ding Tobias S. Finn Rui Fu ... Yong Zeng Mingrui Zhang Hao Zhou Kewei Zhu Rossella Arcucci PINN AI4CE 114 0 0 13 Feb 2025
Unlocking the Potential of Classic GNNs for Graph-level Tasks: Simple Architectures Meet Excellence Yuankai Luo Lei Shi Xiao-Ming Wu AI4CE 72 0 0 13 Feb 2025
Effects of Random Edge-Dropping on Over-Squashing in Graph Neural Networks Jasraj Singh Keyue Jiang Brooks Paige Laura Toni 70 1 0 11 Feb 2025
RelGNN: Composite Message Passing for Relational Deep Learning Tianlang Chen Charilaos I. Kanatsoulis Jure Leskovec GNN AI4CE 49 2 0 10 Feb 2025
Graph Pseudotime Analysis and Neural Stochastic Differential Equations for Analyzing Retinal Degeneration Dynamics and Beyond Dai Shi Kuan Yan Lequan Lin Yue Zeng Ting Zhang D. Matsypura Mark C. Gillies Ling Zhu Junbin Gao 52 1 0 10 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 88 0 0 09 Feb 2025
Do Graph Diffusion Models Accurately Capture and Generate Substructure Distributions? Xuben Wang Yong-Jin Liu Lexi Pang Siwei Chen Muhan Zhang DiffM 180 0 0 04 Feb 2025
Towards graph neural networks for provably solving convex optimization problems Chendi Qian Christopher Morris 52 0 0 04 Feb 2025
A Periodic Bayesian Flow for Material Generation Hanlin Wu Yuxuan Song Jingjing Gong Ziyao Cao Y. Ouyang Jianbing Zhang Hao Zhou Wei-Ying Ma Jingjing Liu DiffM 69 2 0 04 Feb 2025
Using Random Noise Equivariantly to Boost Graph Neural Networks Universally Xuben Wang Muhan Zhang 107 0 0 04 Feb 2025
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration Paul Fuchs Michał Sanocki Julija Zavadlav 39 0 0 31 Jan 2025
A Metric for the Balance of Information in Graph Learning Alex O. Davies Nirav Ajmeri Telmo de Menezes e Silva Filho 46 0 0 31 Jan 2025
Resolving Oversmoothing with Opinion Dissensus Keqin Wang Yulong Yang Ishan Saha Christine Allen-Blanchette 60 1 0 31 Jan 2025
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 47 1 0 28 Jan 2025
Learning local equivariant representations for quantum operators Zhanghao Zhouyin Zixi Gan MingKang Liu S. K. Pandey Linfeng Zhang Qiangqiang Gu 85 3 0 28 Jan 2025