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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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Conditionally Parameterized, Discretization-Aware Neural Networks for Mesh-Based Modeling of Physical Systems Jiayang Xu Aniruddhe Pradhan Karthikeyan Duraisamy AI4CE 66 30 0 15 Sep 2021
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Federated Learning of Molecular Properties with Graph Neural Networks in a Heterogeneous Setting Wei-wei Zhu Jiebo Luo Andrew D. White FedML 76 34 0 15 Sep 2021
Automatic Symmetry Discovery with Lie Algebra Convolutional Network Nima Dehmamy Robin Walters Yanchen Liu Dashun Wang Rose Yu AI4CE 175 88 0 15 Sep 2021
Discretization-independent surrogate modeling over complex geometries using hypernetworks and implicit representations J. Duvall Karthik Duraisamy Shaowu Pan AI4CE 93 4 0 14 Sep 2021
Tesla-Rapture: A Lightweight Gesture Recognition System from mmWave Radar Point Clouds Dariush Salami Ramin Hasibi Sameera Palipana P. Popovski T. Michoel S. Sigg 25 49 0 14 Sep 2021
Program-to-Circuit: Exploiting GNNs for Program Representation and Circuit Translation Nan Wu Huake He Yuan Xie Pan Li Cong Hao GNN 86 3 0 13 Sep 2021
A Study of Joint Graph Inference and Forecasting Daniel Zügner François-Xavier Aubet Victor Garcia Satorras Tim Januschowski Stephan Günnemann Jan Gasthaus AI4TS AI4CE 74 12 0 10 Sep 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 266 180 0 10 Sep 2021
Cross-lingual Transfer for Text Classification with Dictionary-based Heterogeneous Graph Nuttapong Chairatanakul Noppayut Sriwatanasakdi Nontawat Charoenphakdee Xin Liu T. Murata 74 4 0 09 Sep 2021
PhysGNN: A Physics-Driven Graph Neural Network Based Model for Predicting Soft Tissue Deformation in Image-Guided Neurosurgery Yasmin Salehi D. Giannacopoulos AI4CE 88 28 0 09 Sep 2021
Relating Graph Neural Networks to Structural Causal Models Matej Zečević Devendra Singh Dhami Petar Velickovic Kristian Kersting AI4CE CML 134 56 0 09 Sep 2021
MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Art Jianjun Hu Stanislav Stefanov Yuqi Song Sadman Sadeed Omee Steph-Yves M. Louis Edirisuriya M Dilanga Siriwardane Yong Zhao 90 34 0 09 Sep 2021
Local Augmentation for Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lanqing Li Tingyang Xu Yu Rong P. Zhao Junzhou Huang Dinghao Wu 132 95 0 08 Sep 2021
Structural Optimization Makes Graph Classification Simpler and Better Junran Wu Jianhao Li Yicheng Pan Ke Xu 49 1 0 05 Sep 2021
Node Feature Kernels Increase Graph Convolutional Network Robustness M. Seddik Changmin Wu J. Lutzeyer Michalis Vazirgiannis AAML 61 8 0 04 Sep 2021
Is Machine Learning Ready for Traffic Engineering Optimization? Guillermo Bernárdez José Suárez-Varela Albert Lopez Bo-Xi Wu Shihan Xiao Xiangle Cheng Pere Barlet-Ros A. Cabellos-Aparicio 99 48 0 03 Sep 2021
Sparsifying the Update Step in Graph Neural Networks J. Lutzeyer Changmin Wu Michalis Vazirgiannis 81 4 0 02 Sep 2021
Tree-Constrained Graph Neural Networks For Argument Mining Federico Ruggeri Marco Lippi Paolo Torroni 52 3 0 02 Sep 2021
Heterogeneous relational message passing networks for molecular dynamics simulations Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang-Yu Hsieh B. Gu W. Duan 46 26 0 02 Sep 2021
Heterogeneous Graph Neural Network with Multi-view Representation Learning Zezhi Shao Yongjun Xu Wei Wei Fei Wang Zhao Zhang Feida Zhu 74 22 0 31 Aug 2021
Adaptive Label Smoothing To Regularize Large-Scale Graph Training Kaixiong Zhou Ninghao Liu Fan Yang Zirui Liu Rui Chen Li Li Soo-Hyun Choi Helen Zhou AI4CE 68 19 0 30 Aug 2021
An FEA surrogate model with Boundary Oriented Graph Embedding approach XingYu Fu Fengfeng Zhou Dheeraj Peddireddy Zhengyang Kang M. Jun Vaneet Aggarwal AI4CE 75 2 0 30 Aug 2021
ETA Prediction with Graph Neural Networks in Google Maps Austin Derrow-Pinion Jennifer She David Wong O. Lange Todd Hester ... Ang Li Zhongwen Xu Alvaro Sanchez-Gonzalez Yujia Li Petar Velivcković AI4TS 105 233 0 25 Aug 2021
From Statistical Relational to Neurosymbolic Artificial Intelligence: a Survey Giuseppe Marra Sebastijan Dumancic Robin Manhaeve Luc de Raedt NAI 108 65 0 25 Aug 2021
TraverseNet: Unifying Space and Time in Message Passing for Traffic Forecasting Zonghan Wu Da Zheng Shirui Pan Quan Gan Guodong Long George Karypis AI4TS 77 34 0 25 Aug 2021
Graph Neural Networks: Methods, Applications, and Opportunities Lilapati Waikhom Ripon Patgiri GNN 100 42 0 24 Aug 2021
Jointly Learnable Data Augmentations for Self-Supervised GNNs Zekarias T. Kefato Sarunas Girdzijauskas Hannes Stärk SSL 78 5 0 23 Aug 2021
Signed Bipartite Graph Neural Networks Junjie Huang Huawei Shen Qi Cao Shuchang Tao Xueqi Cheng 82 45 0 22 Aug 2021
Graph-Convolutional Deep Learning to Identify Optimized Molecular Configurations Eshan Joshi S. Somuyiwa H. Jooya GNN 57 0 0 22 Aug 2021
A Hard Label Black-box Adversarial Attack Against Graph Neural Networks Jiaming Mu Binghui Wang Qi Li Kun Sun Mingwei Xu Zhuotao Liu AAML 75 37 0 21 Aug 2021
SiReN: Sign-Aware Recommendation Using Graph Neural Networks Changwon Seo Kyeong-Joong Jeong Sungsu Lim Won-Yong Shin 50 19 0 19 Aug 2021
Few-shot Segmentation with Optimal Transport Matching and Message Flow Weide Liu Fangqiu Yi Henghui Ding Tzu-Yi Hung Guosheng Lin 93 51 0 19 Aug 2021
Neural Operator: Learning Maps Between Function Spaces Nikola B. Kovachki Zong-Yi Li Burigede Liu Kamyar Azizzadenesheli K. Bhattacharya Andrew M. Stuart Anima Anandkumar AI4CE 199 454 0 19 Aug 2021
Computing Steiner Trees using Graph Neural Networks Abu Reyan Ahmed Md Asadullah Turja F. Sahneh Mithun Ghosh Keaton Hamm Stephen Kobourov 3DPC GNN 54 6 0 18 Aug 2021
Non-Local Feature Aggregation on Graphs via Latent Fixed Data Structures M. Rahmani Rasoul Shafipour Ping Li FedML 55 1 0 16 Aug 2021
Towards Efficient Point Cloud Graph Neural Networks Through Architectural Simplification Shyam A. Tailor R. D. Jong Tiago Azevedo Matthew Mattina Partha P. Maji 3DPC GNN 55 12 0 13 Aug 2021
Generative Zero-Shot Learning for Semantic Segmentation of 3D Point Clouds Bjoern Michele Alexandre Boulch Gilles Puy Maxime Bucher Renaud Marlet 3DPC DiffM VLM 117 59 0 13 Aug 2021
Knowledge Graph Reasoning with Relational Digraph Yongqi Zhang Quanming Yao GNN 100 129 0 13 Aug 2021
A Framework for Joint Unsupervised Learning of Cluster-Aware Embedding for Heterogeneous Networks R. A. Khan M. Kleinsteuber 58 3 0 09 Aug 2021
PSGR: Pixel-wise Sparse Graph Reasoning for COVID-19 Pneumonia Segmentation in CT Images Haozhe Jia Haoteng Tang Guixiang Ma Weidong (Tom) Cai Heng-Chiao Huang Liang Zhan Yong-quan Xia 73 7 0 09 Aug 2021
LT-OCF: Learnable-Time ODE-based Collaborative Filtering Jeongwhan Choi Jinsung Jeon Noseong Park 99 35 0 08 Aug 2021
Global Self-Attention as a Replacement for Graph Convolution Md Shamim Hussain Mohammed J Zaki D. Subramanian ViT 110 128 0 07 Aug 2021
PDE-GCN: Novel Architectures for Graph Neural Networks Motivated by Partial Differential Equations Moshe Eliasof E. Haber Eran Treister GNN AI4CE 116 131 0 04 Aug 2021
Graph Neural Networks With Lifting-based Adaptive Graph Wavelets Mingxing Xu Wenrui Dai Chenglin Li Junni Zou H. Xiong P. Frossard 116 13 0 03 Aug 2021
Shift-Robust GNNs: Overcoming the Limitations of Localized Graph Training Data Qi Zhu Natalia Ponomareva Jiawei Han Bryan Perozzi OOD 123 112 0 02 Aug 2021
Time-based Dynamic Controllability of Disjunctive Temporal Networks with Uncertainty: A Tree Search Approach with Graph Neural Network Guidance Kevin Osanlou J. Frank J. Benton Andrei Bursuc Christophe Guettier Éric Jacopin Tristan Cazenave AI4CE 67 1 0 02 Aug 2021
Filling the G_ap_s: Multivariate Time Series Imputation by Graph Neural Networks Andrea Cini Ivan Marisca Cesare Alippi AI4TS AI4CE 89 114 0 31 Jul 2021
Unveiling the potential of Graph Neural Networks for robust Intrusion Detection David Pujol-Perich José Suárez-Varela A. Cabellos-Aparicio Pere Barlet-Ros OOD AAML 71 66 0 30 Jul 2021