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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
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LOGIN: A Large Language Model Consulted Graph Neural Network Training Framework Yiran Qiao Xiang Ao Yang Liu Jiarong Xu Xiaoqian Sun Qing He 98 4 0 22 May 2024
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Multi Player Tracking in Ice Hockey with Homographic Projections Harish Prakash Jia Cheng Shang Ken M. Nsiempba Yuhao Chen David A Clausi John S. Zelek 76 1 0 22 May 2024
Utilizing Description Logics for Global Explanations of Heterogeneous Graph Neural Networks Dominik Köhler Stefan Heindorf 142 1 0 21 May 2024
Accurate Learning of Equivariant Quantum Systems from a Single Ground State Stepán Smíd Roberto Bondesan 80 0 0 20 May 2024
Distinguished In Uniform: Self Attention Vs. Virtual Nodes Eran Rosenbluth Jan Tönshoff Martin Ritzert Berke Kisin Martin Grohe 76 12 0 20 May 2024
Towards Graph Contrastive Learning: A Survey and Beyond Wei Ju Yifan Wang Yifang Qin Zhengyan Mao Zhiping Xiao ... Dongjie Wang Qingqing Long Siyu Yi Xiao Luo Ming Zhang 159 20 0 20 May 2024
QComp: A QSAR-Based Data Completion Framework for Drug Discovery Bingjia Yang Yunsie Chung Archer Y. Yang Bo Yuan Xiang Yu 82 0 0 20 May 2024
Conditional Shift-Robust Conformal Prediction for Graph Neural Network Akansha Agrawal UQCV 255 1 0 20 May 2024
Discrete-state Continuous-time Diffusion for Graph Generation Zhe Xu Ruizhong Qiu Yuzhong Chen Huiyuan Chen Xiran Fan Menghai Pan Zhichen Zeng Mahashweta Das Hanghang Tong 126 23 0 19 May 2024
Empowering Small-Scale Knowledge Graphs: A Strategy of Leveraging General-Purpose Knowledge Graphs for Enriched Embeddings Albert Sawczyn Jakub Binkowski Piotr Bielak Tomasz Kajdanowicz 104 0 0 17 May 2024
Simplicity within biological complexity Nataša Pržulj N. Malod-Dognin 68 0 0 15 May 2024
Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential Zetian Mao Wenwen Li Jethro Tan 67 3 0 15 May 2024
A Comprehensive Survey on Data Augmentation Zaitian Wang Pengfei Wang Kunpeng Liu Pengyang Wang Yanjie Fu Chang-Tien Lu Charu Aggarwal Jian Pei Yuanchun Zhou ViT 171 27 0 15 May 2024
drGAT: Attention-Guided Gene Assessment of Drug Response Utilizing a Drug-Cell-Gene Heterogeneous Network Yoshitaka Inoue Hunmin Lee Tianfan Fu Augustin Luna 107 7 0 14 May 2024
FLEXIBLE: Forecasting Cellular Traffic by Leveraging Explicit Inductive Graph-Based Learning D. Ngo Kandaraj Piamrat Ons Aouedi Thomas Hassan Philippe Raipin-Parvédy AI4TS 52 0 0 14 May 2024
Could Chemical LLMs benefit from Message Passing Jiaqing Xie Ziheng Chi 54 0 0 14 May 2024
Towards Subgraph Isomorphism Counting with Graph Kernels Xin Liu Weiqi Wang Jiaxin Bai Yangqiu Song 78 0 0 13 May 2024
PAC-Bayesian Generalization Bounds for Knowledge Graph Representation Learning Jaejun Lee Minsung Hwang J. Whang 70 1 0 10 May 2024
Hypergraph-enhanced Dual Semi-supervised Graph Classification Wei Ju Zhengyan Mao Siyu Yi Yifang Qin Yiyang Gu Zhiping Xiao Yifan Wang Xiao Luo Ming Zhang 74 11 0 08 May 2024
Conditional Local Feature Encoding for Graph Neural Networks Yongze Wang Haimin Zhang Qiang Wu Min Xu AI4CE GNN 80 1 0 08 May 2024
Acceleration Algorithms in GNNs: A Survey Lu Ma Zeang Sheng Miao Hu Xin Gao Zhezheng Hao Ling Yang Wentao Zhang Tengjiao Wang GNN 128 0 0 07 May 2024
Generated Contents Enrichment Mahdi Naseri Jiayan Qiu Zhou Wang 109 0 0 06 May 2024
E2GNN: Efficient Graph Neural Network Ensembles for Semi-Supervised Classification Xin Zhang Daochen Zha Qiaoyu Tan 105 1 0 06 May 2024
Graph as Point Set Xiyuan Wang Pan Li Muhan Zhang GNN 3DPC PINN 87 4 0 05 May 2024
Improving Graph Machine Learning Performance Through Feature Augmentation Based on Network Control Theory Anwar Said O. Ahmad W. Abbas Mudassir Shabbir X. Koutsoukos 60 3 0 03 May 2024
SlotGAT: Slot-based Message Passing for Heterogeneous Graph Neural Network Ziang Zhou Jieming Shi Renchi Yang Yuanhang Zou Qing Li GNN 69 10 0 03 May 2024
Generative Active Learning for the Search of Small-molecule Protein Binders Maksym Korablyov Cheng-Hao Liu Moksh Jain A. V. D. Sloot Eric Jolicoeur ... Marwin H. S. Segler Michael M. Bronstein A. Marinier Mike Tyers Yoshua Bengio 88 4 0 02 May 2024
Lying Graph Convolution: Learning to Lie for Node Classification Tasks Daniele Castellana 68 0 0 02 May 2024
iMTSP: Solving Min-Max Multiple Traveling Salesman Problem with Imperative Learning Yifan Guo Zhongqiang Ren Chen Wang 70 3 0 01 May 2024
Temporal Graph ODEs for Irregularly-Sampled Time Series Alessio Gravina Daniele Zambon Davide Bacciu Cesare Alippi AI4TS CML 94 5 0 30 Apr 2024
Deep Learning Forecasts Caldera Collapse Events at Kilauea Volcano I. McBrearty Paul Segall AI4CE 47 0 0 30 Apr 2024
Training-free Graph Neural Networks and the Power of Labels as Features Ryoma Sato 102 4 0 30 Apr 2024
4DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on Relational DBs Minjie Wang Quan Gan David Wipf Zhenkun Cai Ning Li ... Chuan Lei Mu-Nan Zhang Weinan Zhang Christos Faloutsos Zheng Zhang 71 4 0 28 Apr 2024
Bounding the Expected Robustness of Graph Neural Networks Subject to Node Feature Attacks Yassine Abbahaddou Sofiane Ennadir J. Lutzeyer Michalis Vazirgiannis Henrik Bostrom AAML OOD 93 7 0 27 Apr 2024
Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models Xu Shen Yili Wang Kaixiong Zhou Shirui Pan Xin Wang 101 9 0 24 Apr 2024
BotDGT: Dynamicity-aware Social Bot Detection with Dynamic Graph Transformers Buyun He Yingguang Yang Qi Wu Hao Liu Renyu Yang Hao Peng Xiang Wang Yong Liao P. Zhou 57 9 0 23 Apr 2024
Graph Machine Learning in the Era of Large Language Models (LLMs) Wenqi Fan Shijie Wang Jiani Huang Zhikai Chen Yu Song ... Haitao Mao Hui Liu Xiaorui Liu D. Yin Qing Li AI4CE 128 29 0 23 Apr 2024
A Survey of Large Language Models on Generative Graph Analytics: Query, Learning, and Applications Wenbo Shang Xin Huang 126 9 0 23 Apr 2024
FedTAD: Topology-aware Data-free Knowledge Distillation for Subgraph Federated Learning Yinlin Zhu Miao Hu Zhengyu Wu Di Wu Di Wu Ronghua Li FedML 123 9 0 22 Apr 2024
CKGConv: General Graph Convolution with Continuous Kernels Liheng Ma Soumyasundar Pal Yitian Zhang Jiaming Zhou Yingxue Zhang Mark Coates 94 5 0 21 Apr 2024
Graph Convolutional Network For Semi-supervised Node Classification With Subgraph Sketching Zibin Huang Jun Xian GNN 89 0 0 19 Apr 2024
GraphER: A Structure-aware Text-to-Graph Model for Entity and Relation Extraction Urchade Zaratiana Nadi Tomeh Niama El Khbir Pierre Holat Thierry Charnois 117 1 0 18 Apr 2024
Improving the interpretability of GNN predictions through conformal-based graph sparsification Pablo Sánchez-Martín Kinaan Aamir Khan Isabel Valera 104 4 0 18 Apr 2024
Learning to Solve the Constrained Most Probable Explanation Task in Probabilistic Graphical Models Shivvrat Arya Tahrima Rahman Vibhav Gogate TPM 114 2 0 17 Apr 2024
On the Scalability of GNNs for Molecular Graphs Maciej Sypetkowski Frederik Wenkel Farimah Poursafaei Nia Dickson Karush Suri Philip Fradkin Dominique Beaini GNN AI4CE 107 18 0 17 Apr 2024
CORE: Data Augmentation for Link Prediction via Information Bottleneck Kaiwen Dong Zhichun Guo Nitesh Chawla 50 0 0 17 Apr 2024
You do not have to train Graph Neural Networks at all on text-attributed graphs Kaiwen Dong Zhichun Guo Nitesh Chawla 105 1 0 17 Apr 2024
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials Juno Nam Rafael Gómez-Bombarelli AI4CE 86 4 0 16 Apr 2024