Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Learning from Linear Algebra: A Graph Neural Network Approach to Preconditioner Design for Conjugate Gradient Solvers Vladislav Trifonov Alexander Rudikov Oleg Iliev Ivan Oseledets Ekaterina Muravleva Ekaterina Muravleva 41 2 0 24 May 2024
Bundle Neural Networks for message diffusion on graphs Jacob Bamberger Federico Barbero Xiaowen Dong Michael M. Bronstein 51 1 0 24 May 2024
E(n) Equivariant Topological Neural Networks Claudio Battiloro Ege Karaismailoglu Mauricio Tec George Dasoulas Michelle Audirac Francesca Dominici 63 6 0 24 May 2024
Message-Passing Monte Carlo: Generating low-discrepancy point sets via Graph Neural Networks T. Konstantin Rusch Nathan Kirk M. Bronstein Christiane Lemieux Daniela Rus 35 6 0 23 May 2024
Similarity-Navigated Conformal Prediction for Graph Neural Networks Jianqing Song Jianguo Huang Wenyu Jiang Baoming Zhang Shuangjie Li Chongjun Wang 48 2 0 23 May 2024
Co-Representation Neural Hypergraph Diffusion for Edge-Dependent Node Classification Yijia Zheng M. Worring DiffM 53 1 0 23 May 2024
Graph Sparsification via Mixture of Graphs Guibin Zhang Xiangguo Sun Xinfeng Li Kun Wang Tianlong Chen Shirui Pan 35 8 0 23 May 2024
Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing Viktor Zaverkin Francesco Alesiani Takashi Maruyama Federico Errica Henrik Christiansen Makoto Takamoto Nicolas Weber Mathias Niepert 58 7 0 23 May 2024
A Survey on Vision-Language-Action Models for Embodied AI Yueen Ma Zixing Song Yuzheng Zhuang Jianye Hao Irwin King LM&Ro 82 45 0 23 May 2024
LOGIN: A Large Language Model Consulted Graph Neural Network Training Framework Yiran Qiao Xiang Ao Yang Liu Jiarong Xu Xiaoqian Sun Qing He 45 4 0 22 May 2024
Rethinking and Accelerating Graph Condensation: A Training-Free Approach with Class Partition Xin Gao Tong Chen Wentao Zhang Junliang Yu Guanhua Ye Quoc Viet Hung Nguyen 44 7 0 22 May 2024
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 40 0 0 22 May 2024
Understanding Virtual Nodes: Oversquashing and Node Heterogeneity Joshua Southern Francesco Di Giovanni Michael M. Bronstein J. Lutzeyer 61 1 0 22 May 2024
Utilizing Description Logics for Global Explanations of Heterogeneous Graph Neural Networks Dominik Köhler Stefan Heindorf 40 0 0 21 May 2024
Accurate Learning of Equivariant Quantum Systems from a Single Ground State Stepán Smíd Roberto Bondesan 43 0 0 20 May 2024
Distinguished In Uniform: Self Attention Vs. Virtual Nodes Eran Rosenbluth Jan Tonshoff Martin Ritzert Berke Kisin Martin Grohe 26 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 70 13 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 41 0 0 20 May 2024
Conditional Shift-Robust Conformal Prediction for Graph Neural Network Akansha Agrawal UQCV 58 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 59 10 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 46 0 0 17 May 2024
Simplicity within biological complexity Nataša Pržulj N. Malod-Dognin 40 0 0 15 May 2024
Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential Zetian Mao Wenwen Li Jethro Tan 41 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 109 23 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 42 6 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 48 0 0 14 May 2024
Could Chemical LLMs benefit from Message Passing Jiaqing Xie Ziheng Chi 41 0 0 14 May 2024
Towards Subgraph Isomorphism Counting with Graph Kernels Xin Liu Weiqi Wang Jiaxin Bai Yangqiu Song 40 0 0 13 May 2024
Input Snapshots Fusion for Scalable Discrete-Time Dynamic Graph Neural Networks QingGuo Qi Hongyang Chen Minhao Cheng Han Liu 35 0 0 11 May 2024
PAC-Bayesian Generalization Bounds for Knowledge Graph Representation Learning Jaejun Lee Minsung Hwang J. Whang 45 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 41 8 0 08 May 2024
Conditional Local Feature Encoding for Graph Neural Networks Yongze Wang Haimin Zhang Qiang Wu Min Xu AI4CE GNN 50 0 0 08 May 2024
Acceleration Algorithms in GNNs: A Survey Lu Ma Zeang Sheng Xunkai Li Xin Gao Zhezheng Hao Ling Yang Wentao Zhang Tengjiao Wang GNN 47 3 0 07 May 2024
Generated Contents Enrichment Mahdi Naseri Jiayan Qiu Zhou Wang 39 0 0 06 May 2024
E2GNN: Efficient Graph Neural Network Ensembles for Semi-Supervised Classification Xin Zhang Daochen Zha Qiaoyu Tan 60 0 0 06 May 2024
Graph as Point Set Xiyuan Wang Pan Li Muhan Zhang GNN 3DPC PINN 49 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 37 2 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 46 8 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 29 4 0 02 May 2024
Lying Graph Convolution: Learning to Lie for Node Classification Tasks Daniele Castellana 37 0 0 02 May 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints M. Cretu Charles Harris Julien Roy Emmanuel Bengio Pietro Lio Bruno Correia Julien Roy Emmanuel Bengio Pietro Liò 40 3 0 02 May 2024
iMTSP: Solving Min-Max Multiple Traveling Salesman Problem with Imperative Learning Yifan Guo Zhongqiang Ren Chen Wang 16 3 0 01 May 2024
Temporal Graph ODEs for Irregularly-Sampled Time Series Alessio Gravina Daniele Zambon Davide Bacciu Cesare Alippi AI4TS CML 33 4 0 30 Apr 2024
Deep Learning Forecasts Caldera Collapse Events at Kilauea Volcano I. McBrearty Paul Segall AI4CE 30 0 0 30 Apr 2024
Training-free Graph Neural Networks and the Power of Labels as Features Ryoma Sato 39 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-Wei Zhang 48 3 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 48 6 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 39 6 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 29 6 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 Dawei Yin Qing Li AI4CE 35 23 0 23 Apr 2024