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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
A Study on Neuro-Symbolic Artificial Intelligence: Healthcare Perspectives Delower Hossain Jake Y Chen NAI 85 1 0 23 Mar 2025
NdLinear: Don't Flatten! Building Superior Neural Architectures by Preserving N-D Structure Alex Reneau Jerry Yao-Chieh Hu Zhongfang Zhuang Ting-Chun Liu Xiang He Judah Goldfeder Nadav Timor Allen Roush Ravid Shwartz-Ziv HAI 106 0 0 21 Mar 2025
TeMP-TraG: Edge-based Temporal Message Passing in Transaction Graphs Steve Gounoue Ashutosh Sao Simon Gottschalk 90 0 0 21 Mar 2025
Network-wide Freeway Traffic Estimation Using Sparse Sensor Data: A Dirichlet Graph Auto-Encoder Approach Qishen Zhou Yifan Zhang Michail A. Makridis Anastasios Kouvelas Yibing Wang Simon Hu 98 0 0 20 Mar 2025
Ordered Topological Deep Learning: a Network Modeling Case Study Guillermo Bernardez Miquel Ferriol Galmés Carlos Güemes-Palau Mathilde Papillon Pere Barlet-Ros A. Cabellos-Aparicio Nina Miolane 117 4 0 20 Mar 2025
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction Xinlong Zhai Chunchen Wang Ruijia Wang Jiazheng Kang Shujie Li B. Chen Tengfei Ma Zikai Zhou Cheng Yang C. Shi 119 0 0 20 Mar 2025
Persistent Homology-induced Graph Ensembles for Time Series Regressions Viet The Nguyen Duy Anh Pham An Thai Le Jans Peter Gunther Gust AI4TS 185 0 0 18 Mar 2025
A new graph-based surrogate model for rapid prediction of crashworthiness performance of vehicle panel components Haoran Li Yingxue Zhao Haosu Zhou Tobias Pfaff Nan Li 72 0 0 16 Mar 2025
Learning Privacy from Visual Entities Alessio Xompero Andrea Cavallaro SSL GNN 114 0 0 16 Mar 2025
Tensor Convolutional Network for Higher-Order Interaction Prediction in Sparse Tensors Jun-Gi Jang Jingrui He A. Margenot Hanghang Tong 62 0 0 14 Mar 2025
Multi-View Node Pruning for Accurate Graph Representation Jiseong Park Hanjin Kim Seojin Kim Jueun Choi 146 0 0 14 Mar 2025
Towards Graph Foundation Models: A Transferability Perspective Yansen Wang Wenqi Fan Suhang Wang Yao Ma 88 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 88 0 0 13 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 128 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 142 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 169 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 102 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 Chong Chen GNN 126 4 0 09 Mar 2025
Using Subgraph GNNs for Node Classification:an Overlooked Potential Approach Qian Zeng Xin Lin Jingyi Gao Yang Yu 137 0 0 09 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 96 1 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 107 1 0 03 Mar 2025
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery Shuyi Jia Shitij Govil Manav Ramprasad Victor Fung AI4CE 167 1 0 03 Mar 2025
Channel-Attentive Graph Neural Networks Tuğrul Hasan Karabulut İnci M. Baytaş 112 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 125 1 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 86 0 0 27 Feb 2025
Are GNNs doomed by the topology of their input graph? Amine Mohamed Aboussalah Abdessalam Ed-dib 65 1 0 25 Feb 2025
Neural Network Graph Similarity Computation Based on Graph Fusion Zenghui Chang Yiqiao Zhang Hong Cai Chen GNN 110 0 0 25 Feb 2025
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review Ali Vefghi Zahed Rahmati Mohammad Akbari OOD 48 0 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 193 1 0 24 Feb 2025
Graph Neural Diffusion Networks for Semi-supervised Learning Wei Ye Zexi Huang Yunqi Hong Ambuj K. Singh GNN 220 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 125 3 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 136 3 0 22 Feb 2025
Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks Maya Bechler-Speicher Ben Finkelshtein Fabrizio Frasca Luis Muller Jan Tönshoff ... Michael M. Bronstein Mathias Niepert Bryan Perozzi Mikhail Galkin Christopher Morris OOD 246 7 0 21 Feb 2025
UniASM: Binary Code Similarity Detection without Fine-tuning Yeming Gu Hui Shu Fei Kang Fan Hu 208 10 0 21 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 121 0 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 187 4 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 116 1 0 20 Feb 2025
Uncertainty-Aware Graph Structure Learning Shen Han Zhiyao Zhou Jiawei Chen Zhezheng Hao Sheng Zhou Gang Wang Yan Feng Chong Chen C. Wang 171 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 201 3 0 20 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 163 3 0 13 Feb 2025
Can Classic GNNs Be Strong Baselines for Graph-level Tasks? Simple Architectures Meet Excellence Yuankai Luo Lei Shi Xiao-Ming Wu AI4CE 234 0 0 13 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 200 1 0 10 Feb 2025
RelGNN: Composite Message Passing for Relational Deep Learning Tianlang Chen Charilaos I. Kanatsoulis Jure Leskovec GNN AI4CE 83 4 0 10 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 259 0 0 09 Feb 2025
Do Graph Diffusion Models Accurately Capture and Generate Substructure Distributions? Xiang Wang Yang Liu Lexi Pang Siwei Chen Muhan Zhang DiffM 431 0 0 04 Feb 2025
Using Random Noise Equivariantly to Boost Graph Neural Networks Universally Xiang Wang Muhan Zhang 255 0 0 04 Feb 2025
Towards graph neural networks for provably solving convex optimization problems Chendi Qian Christopher Morris 96 1 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 149 3 0 04 Feb 2025
AGNNCert: Defending Graph Neural Networks against Arbitrary Perturbations with Deterministic Certification Jiate Li Binghui Wang AAML 132 2 0 02 Feb 2025
A Metric for the Balance of Information in Graph Learning Alex O. Davies Nirav Ajmeri Telmo de Menezes e Silva Filho 87 0 0 31 Jan 2025