v1v2 (latest)

Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,579 papers shown

Title
Neural Belief Propagation for Scene Graph Generation Daqi Liu M. Bober J. Kittler GNN 64 9 0 10 Dec 2021
Roominoes: Generating Novel 3D Floor Plans From Existing 3D Rooms Kai Wang Xianghao Xu Leon Lei Selena Ling Natalie Lindsay Angel X. Chang Manolis Savva Daniel E. Ritchie 3DV 39 5 0 10 Dec 2021
LUNAR: Unifying Local Outlier Detection Methods via Graph Neural Networks Adam Goodge Bryan Hooi See Kiong Ng Wee Siong Ng 69 110 0 10 Dec 2021
Equivariant Quantum Graph Circuits Péter Mernyei K. Meichanetzidis .Ismail .Ilkan Ceylan 86 9 0 10 Dec 2021
Road Extraction from Overhead Images with Graph Neural Networks Gaétan Bahl Mehdi Bahri Florent Lafarge 89 5 0 09 Dec 2021
SCR: Training Graph Neural Networks with Consistency Regularization Chenhui Zhang Yufei He Yukuo Cen Zhenyu Hou Wenzheng Feng Yuxiao Dong Xu Cheng Hongyun Cai Feng He Jie Tang 81 8 0 08 Dec 2021
A systematic approach to random data augmentation on graph neural networks Billy Joe Franks Markus Anders Marius Kloft Pascal Schweitzer OOD AAML 18 0 0 08 Dec 2021
Learning Theory Can (Sometimes) Explain Generalisation in Graph Neural Networks Pascal Esser L. C. Vankadara Debarghya Ghoshdastidar 71 56 0 07 Dec 2021
Permutation Equivariant Generative Adversarial Networks for Graphs Yoann Boget Magda Gregorova Alexandros Kalousis GAN 24 0 0 07 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 76 2 0 07 Dec 2021
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 72 60 0 06 Dec 2021
Scalable Geometric Deep Learning on Molecular Graphs Nathan C. Frey S. Samsi Joseph McDonald Lin Li Connor W. Coley V. Gadepally GNN AI4CE 60 4 0 06 Dec 2021
A Multi-Strategy based Pre-Training Method for Cold-Start Recommendation Bowen Hao Hongzhi Yin Jing Zhang Cuiping Li Hong Chen 96 22 0 04 Dec 2021
Self-supervised Graph Learning for Occasional Group Recommendation Bowen Hao Hongzhi Yin Cuiping Li Hong Chen 89 7 0 04 Dec 2021
Node-wise Hardware Trojan Detection Based on Graph Learning Kento Hasegawa Kazuki Yamashita Seira Hidano Kazuhide Fukushima Kazuo Hashimoto N. Togawa 73 28 0 04 Dec 2021
AutoGEL: An Automated Graph Neural Network with Explicit Link Information Zhiling Wang Shimin Di Lei Chen GNN AI4CE 94 40 0 02 Dec 2021
Graph4Rec: A Universal Toolkit with Graph Neural Networks for Recommender Systems Weibin Li Mingkai He Zhengjie Huang Xianming Wang Shikun Feng Weiyue Su Yu Sun 66 4 0 02 Dec 2021
ProtGNN: Towards Self-Explaining Graph Neural Networks Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee 71 130 0 02 Dec 2021
ReIGNN: State Register Identification Using Graph Neural Networks for Circuit Reverse Engineering Subhajit Dutta Chowdhury Kaixin Yang Pierluigi Nuzzo GNN 48 27 0 01 Dec 2021
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids Peter Bjørn Jørgensen Arghya Bhowmik 66 37 0 01 Dec 2021
The Shape Part Slot Machine: Contact-based Reasoning for Generating 3D Shapes from Parts Kai Wang Paul Guerrero Vladimir G. Kim S. Chaudhuri Minhyuk Sung Daniel E. Ritchie 3DPC 133 8 0 01 Dec 2021
Systematic Generalization with Edge Transformers Leon Bergen Timothy J. O'Donnell Dzmitry Bahdanau 65 47 0 01 Dec 2021
Molecular Contrastive Learning with Chemical Element Knowledge Graph Yin Fang Qiang Zhang Haihong Yang Xiang Zhuang Shumin Deng Wen Zhang Minghai Qin Zhuo Chen Xiaohui Fan Huajun Chen 73 112 0 01 Dec 2021
Aiding Medical Diagnosis Through the Application of Graph Neural Networks to Functional MRI Scans Katharina Zühlsdorff Clayton M. Rabideau MedIm AI4CE 21 2 0 01 Dec 2021
Exploring Social Posterior Collapse in Variational Autoencoder for Interaction Modeling Chen Tang Wei Zhan Masayoshi Tomizuka DRL 76 20 0 01 Dec 2021
The Power of Communication in a Distributed Multi-Agent System P. D. Siedler 68 3 0 30 Nov 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 98 33 0 30 Nov 2021
A Graph Deep Learning Framework for High-Level Synthesis Design Space Exploration Lorenzo Ferretti Andrea Cini Georgios Zacharopoulos Cesare Alippi L. Pozzi 44 4 0 29 Nov 2021
Prediction of Large Magnetic Moment Materials With Graph Neural Networks and Random Forests Sekouba Kaba Benjamin Groleau-Paré Marc-Antoine Gauthier A. Tremblay S. Verret C. Gauvin-Ndiaye AI4CE 43 10 0 29 Nov 2021
Multi-UAV Conflict Resolution with Graph Convolutional Reinforcement Learning Ralvi Isufaj Marsel Omeri M. A. Piera 39 18 0 29 Nov 2021
Understanding over-squashing and bottlenecks on graphs via curvature Jake Topping Francesco Di Giovanni B. Chamberlain Xiaowen Dong M. Bronstein 205 452 0 29 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 102 31 0 28 Nov 2021
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces F. Broccatelli Richard E Trager M. Reutlinger George Karypis Mufei Li GNN 28 16 0 27 Nov 2021
Geometric Multimodal Deep Learning with Multi-Scaled Graph Wavelet Convolutional Network M. Behmanesh Peyman Adibi M. Ehsani Jocelyn Chanussot 58 14 0 26 Nov 2021
DeepGate: Learning Neural Representations of Logic Gates Min Li Sadaf Khan Zhengyuan Shi Naixing Wang Yu Huang Qiang Xu GNN NAI AI4CE 58 46 0 26 Nov 2021
Rotation Equivariant 3D Hand Mesh Generation from a Single RGB Image Joshua Mitton Chaitanya Kaul Roderick Murray-Smith 3DH 92 0 0 25 Nov 2021
AutoHEnsGNN: Winning Solution to AutoGraph Challenge for KDD Cup 2020 Jin Xu Mingjian Chen Jianqiang Huang Xingyuan Tang Ke Hu Jian Li Jia Cheng Jun Lei 63 2 0 25 Nov 2021
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift Kehang Han Balaji Lakshminarayanan J. Liu OOD GNN 80 33 0 25 Nov 2021
Multi-fidelity Stability for Graph Representation Learning Yihan He Joan Bruna 139 0 0 25 Nov 2021
On the Unreasonable Effectiveness of Feature propagation in Learning on Graphs with Missing Node Features Emanuele Rossi Henry Kenlay Maria I. Gorinova B. Chamberlain Xiaowen Dong M. Bronstein 91 98 0 23 Nov 2021
Node-Level Differentially Private Graph Neural Networks Ameya Daigavane Gagan Madan Aditya Sinha Abhradeep Thakurta Gaurav Aggarwal Prateek Jain 80 59 0 23 Nov 2021
Network In Graph Neural Network Xiang Song Runjie Ma Jiahang Li Muhan Zhang David Wipf GNN 48 10 0 23 Nov 2021
Network representation learning: A macro and micro view Xueyi Liu Jie Tang GNN AI4TS 93 23 0 21 Nov 2021
Image-Like Graph Representations for Improved Molecular Property Prediction Toni Sagayaraj Carsten Eickhoff GNN 48 0 0 20 Nov 2021
Generalizing Graph Neural Networks on Out-Of-Distribution Graphs Shaohua Fan Xiao Wang Chuan Shi Peng Cui Bai Wang CML OOD OODD AI4CE 171 89 0 20 Nov 2021
Graph Neural Networks with Feature and Structure Aware Random Walk Wei Zhuo Chenyun Yu Guang Tan GNN 39 1 0 19 Nov 2021
Subspace Graph Physics: Real-Time Rigid Body-Driven Granular Flow Simulation A. Haeri K. Skonieczny AI4CE 110 2 0 18 Nov 2021
Docking-based Virtual Screening with Multi-Task Learning Zijing Liu Xianbin Ye Xiaomin Fang Fan Wang Hua Wu Haifeng Wang 47 2 0 18 Nov 2021
A GNN-RNN Approach for Harnessing Geospatial and Temporal Information: Application to Crop Yield Prediction Joshua Fan Junwen Bai Zhiyun Li Ariel Ortiz-Bobea Carla P. Gomes 183 73 0 17 Nov 2021
GN-Transformer: Fusing Sequence and Graph Representation for Improved Code Summarization Junyan Cheng Iordanis Fostiropoulos Barry W. Boehm 41 9 0 17 Nov 2021