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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
Multi-Object Tracking and Segmentation via Neural Message Passing Guillem Brasó Orcun Cetintas Laura Leal-Taixe VOT 105 24 0 15 Jul 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 113 71 0 14 Jul 2022
Explainable Sparse Knowledge Graph Completion via High-order Graph Reasoning Network Weijia Chen Yixin Cao Fuli Feng Xiangnan He Yongdong Zhang 99 2 0 14 Jul 2022
Equivariant Hypergraph Diffusion Neural Operators Peihao Wang Shenghao Yang Yunyu Liu Zhangyang Wang Pan Li DiffM 112 35 0 14 Jul 2022
Graph Property Prediction on Open Graph Benchmark: A Winning Solution by Graph Neural Architecture Search Xu Wang Huan Zhao Lanning Wei Quanming Yao AI4CE GNN 66 3 0 13 Jul 2022
Unsupervised Learning for Combinatorial Optimization with Principled Objective Relaxation Haoyu Wang Nan Wu Hang Yang Cong Hao Pan Li 108 32 0 13 Jul 2022
Tuning the Geometry of Graph Neural Networks Sowon Jeong Claire Donnat AI4CE 82 1 0 12 Jul 2022
Structural Inference of Networked Dynamical Systems with Universal Differential Equations James Koch Zhao Chen Aaron Tuor Ján Drgoňa D. Vrabie PINN 106 10 0 11 Jul 2022
SparseTIR: Composable Abstractions for Sparse Compilation in Deep Learning Zihao Ye Ruihang Lai Junru Shao Tianqi Chen Luis Ceze 153 99 0 11 Jul 2022
Wasserstein Graph Distance Based on $L_1$ -Approximated Tree Edit Distance between Weisfeiler-Lehman Subtrees Zhongxi Fang Jianming Huang Xun Su Hiroyuki Kasai 80 8 0 09 Jul 2022
Graph-based Molecular Representation Learning Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh Chawla AI4CE 84 67 0 08 Jul 2022
Physics-Informed Deep Neural Operator Networks S. Goswami Aniruddha Bora Yue Yu George Karniadakis PINN AI4CE 122 109 0 08 Jul 2022
TF-GNN: Graph Neural Networks in TensorFlow Oleksandr Ferludin Arno Eigenwillig Martin J. Blais Dustin Zelle Jan Pfeifer ... Anton Tsitsulin Kevin Villela Lisa Wang David Wong Bryan Perozzi GNN 100 35 0 07 Jul 2022
Machine learning of percolation models using graph convolutional neural networks Hua Tian Li-Ru Zhang Youjin Deng Wanzhou Zhang AI4CE 26 0 0 07 Jul 2022
TREE-G: Decision Trees Contesting Graph Neural Networks Maya Bechler-Speicher Amir Globerson Ran Gilad-Bachrach 104 4 0 06 Jul 2022
Pure Transformers are Powerful Graph Learners Jinwoo Kim Tien Dat Nguyen Seonwoo Min Sungjun Cho Moontae Lee Honglak Lee Seunghoon Hong 110 201 0 06 Jul 2022
Towards Learning Self-Organized Criticality of Rydberg Atoms using Graph Neural Networks Simon Ohler Daniel Brady Winfried Lotzsch M. Fleischhauer Johannes Otterbach AI4CE 77 1 0 05 Jul 2022
Scalable Polar Code Construction for Successive Cancellation List Decoding: A Graph Neural Network-Based Approach Yun Liao Seyyed Ali Hashemi Hengjie Yang J. Cioffi 77 5 0 03 Jul 2022
A Graph Isomorphism Network with Weighted Multiple Aggregators for Speech Emotion Recognition Ying Hu Yu Tang Hao-Ming Huang Liang He 65 5 0 03 Jul 2022
Transforming PageRank into an Infinite-Depth Graph Neural Network Andreas Roth Thomas Liebig GNN 88 14 0 01 Jul 2022
Transforming Image Generation from Scene Graphs Renato Sortino S. Palazzo C. Spampinato ViT 68 2 0 01 Jul 2022
Modeling Teams Performance Using Deep Representational Learning on Graphs Francesco Carli Pietro Foini N. Gozzi N. Perra Rossano Schifanella GNN 44 0 0 29 Jun 2022
An extensible Benchmarking Graph-Mesh dataset for studying Steady-State Incompressible Navier-Stokes Equations F. Bonnet Jocelyn Ahmed Mazari T. Munzer P. Yser Patrick Gallinari AI4CE 98 11 0 29 Jun 2022
Optimization-Induced Graph Implicit Nonlinear Diffusion Qi Chen Yifei Wang Yisen Wang Jiansheng Yang Zhouchen Lin DiffM 129 32 0 29 Jun 2022
Deformable Graph Transformer Jinyoung Park Seongjun Yun Hyeon-ju Park Jaewoo Kang Jisu Jeong KyungHyun Kim Jung-Woo Ha Hyunwoo J. Kim 134 7 0 29 Jun 2022
Spherical Channels for Modeling Atomic Interactions C. L. Zitnick Abhishek Das Adeesh Kolluru Janice Lan Muhammed Shuaibi Anuroop Sriram Zachary W. Ulissi Brandon M. Wood 157 59 0 29 Jun 2022
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching Shengchao Liu Hongyu Guo Jian Tang 119 80 0 27 Jun 2022
Image Aesthetics Assessment Using Graph Attention Network Koustav Ghosal A. Smolic 99 5 0 26 Jun 2022
Edge Direction-invariant Graph Neural Networks for Molecular Dipole Moments Prediction Yang Jeong Park GNN 42 1 0 26 Jun 2022
Minority Report: A Graph Network Oracle for In Situ Visualization Krishna Kumar Paul Navratil Andrew J. Solis J. Vantassel 129 1 0 25 Jun 2022
Geometry Contrastive Learning on Heterogeneous Graphs Shichao Zhu Chuan Zhou Anfeng Cheng Shirui Pan Shuaiqiang Wang D. Yin Bin Wang SSL 67 1 0 25 Jun 2022
Gated Domain Units for Multi-source Domain Generalization Simon Foll Alina Dubatovka Eugen Ernst Siu Lun Chau Martin Maritsch Patrik Okanovic Gudrun Thater J. M. Buhmann Felix Wortmann Krikamol Muandet OOD 142 4 0 24 Jun 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 197 246 0 23 Jun 2022
Similarity-aware Positive Instance Sampling for Graph Contrastive Pre-training Xueyi Liu Yu Rong Tingyang Xu Gang Hua Wen-bing Huang Junzhou Huang 37 0 0 23 Jun 2022
Affinity-Aware Graph Networks A. Velingker A. Sinop Ira Ktena Petar Velickovic Sreenivas Gollapudi GNN 107 17 0 23 Jun 2022
A Topological characterisation of Weisfeiler-Leman equivalence classes Jacob Bamberger GNN 39 3 0 23 Jun 2022
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids Jan G. Rittig Karim Ben Hicham Artur M. Schweidtmann Manuel Dahmen Alexander Mitsos 48 46 0 23 Jun 2022
Few-Shot Non-Parametric Learning with Deep Latent Variable Model Zhiying Jiang Yi-Zhu Dai Ji Xin Ming Li Jimmy J. Lin 74 5 0 23 Jun 2022
Ordered Subgraph Aggregation Networks Chao Qian Gaurav Rattan Floris Geerts Christopher Morris Mathias Niepert 129 58 0 22 Jun 2022
Agent-based Graph Neural Networks Karolis Martinkus Pál András Papp Benedikt Schesch Roger Wattenhofer LLMAG GNN 99 20 0 22 Jun 2022
Understanding convolution on graphs via energies Francesco Di Giovanni J. Rowbottom B. Chamberlain Thomas Markovich Michael M. Bronstein GNN 83 51 0 22 Jun 2022
Personalized Subgraph Federated Learning Jinheon Baek Wonyong Jeong Jiongdao Jin Jaehong Yoon Sung Ju Hwang FedML 87 61 0 21 Jun 2022
RendNet: Unified 2D/3D Recognizer With Latent Space Rendering Ruoxi Shi Xinyang Jiang Caihua Shan Yansen Wang Dongsheng Li 3DV 52 3 0 21 Jun 2022
Dynamic Message Propagation Network for RGB-D Salient Object Detection Baian Chen Zhile Chen Xiao-hua Hu Jun Xu H. Xie Mingqiang Wei J. Qin 88 0 0 20 Jun 2022
Finding Diverse and Predictable Subgraphs for Graph Domain Generalization Junchi Yu Jian Liang Ran He OOD 78 11 0 19 Jun 2022
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts Richard Tran Janice Lan Muhammed Shuaibi Brandon M. Wood Siddharth Goyal ... Jehad Abed Oleksandr Voznyy Edward H. Sargent Zachary W. Ulissi C. L. Zitnick 142 186 0 17 Jun 2022
Fast Simulation of Particulate Suspensions Enabled by Graph Neural Network Zhan Ma Zisheng Ye Wenxiao Pan 71 16 0 17 Jun 2022
Boosting Graph Structure Learning with Dummy Nodes Xin Liu Cheng Jiayang Yangqiu Song Xin Jiang 3DH 70 25 0 17 Jun 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 124 95 0 17 Jun 2022
GOOD: A Graph Out-of-Distribution Benchmark Shurui Gui Xiner Li Limei Wang Shuiwang Ji OOD 97 123 0 16 Jun 2022