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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
Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study Jianyuan Deng Zhibo Yang Hehe Wang Iwao Ojima Dimitris Samaras Fusheng Wang 122 1 0 26 Sep 2022
Learned Force Fields Are Ready For Ground State Catalyst Discovery Michael Schaarschmidt M. Rivière A. Ganose J. Spencer Alex Gaunt J. Kirkpatrick Simon Axelrod Peter W. Battaglia Jonathan Godwin 92 11 0 26 Sep 2022
Graph Neural Network Expressivity and Meta-Learning for Molecular Property Regression Haitz Sáez de Ocáriz Borde Federico Barbero 94 2 0 24 Sep 2022
Multi-Granularity Graph Pooling for Video-based Person Re-Identification Honghu Pan Yongyong Chen Zhenyu He 73 33 0 23 Sep 2022
Enabling Homogeneous GNNs to Handle Heterogeneous Graphs via Relation Embedding Junfu Wang Yuanfang Guo Liang Yang Yun-an Wang 92 11 0 23 Sep 2022
A Generalist Neural Algorithmic Learner Borja Ibarz Vitaly Kurin George Papamakarios Kyriacos Nikiforou Mehdi Abbana Bennani ... Andreea Deac Beatrice Bevilacqua Yaroslav Ganin Charles Blundell Petar Velivcković OOD 106 54 0 22 Sep 2022
Memory-Augmented Graph Neural Networks: A Brain-Inspired Review Guixiang Ma Vy A. Vo Ted Willke Nesreen Ahmed 87 1 0 22 Sep 2022
DeepGraphONet: A Deep Graph Operator Network to Learn and Zero-shot Transfer the Dynamic Response of Networked Systems Yixuan Sun Christian Moya Guang Lin Meng Yue GNN 124 9 0 21 Sep 2022
Dynamic Graph Message Passing Networks for Visual Recognition Li Zhang Mohan Chen Anurag Arnab Xiangyang Xue Philip Torr GNN 83 1 0 20 Sep 2022
Neural Graph Databases Maciej Besta Patrick Iff Florian Scheidl Kazuki Osawa Nikoli Dryden Michal Podstawski Tiancheng Chen Torsten Hoefler AI4CE 96 9 0 20 Sep 2022
Distributed representations of graphs for drug pair scoring P. Scherer Pietro Lio M. Jamnik 102 2 0 19 Sep 2022
Generative Graphical Inverse Kinematics Oliver Limoyo Filip Marić Matthew Giamou Petra Alexson Ivan Petrović Jonathan Kelly 142 2 0 19 Sep 2022
Infrared: A Meta Bug Detector Chi Zhang Yu Wang Linzhang Wang 58 1 0 18 Sep 2022
Topological Semantic Graph Memory for Image-Goal Navigation Nuri Kim Obin Kwon Hwiyeon Yoo Yunho Choi Jeongho Park Songhwai Oh 110 53 0 17 Sep 2022
TripleRE: Knowledge Graph Embeddings via Tripled Relation Vectors Long Yu Zhi-Ping Luo Huanyong Liu Deng Lin Hongzhu Li Yafeng Deng 84 18 0 17 Sep 2022
Optimal Scaling for Locally Balanced Proposals in Discrete Spaces Haoran Sun H. Dai Dale Schuurmans 95 13 0 16 Sep 2022
Cell Attention Networks Lorenzo Giusti Claudio Battiloro Lucia Testa P. Lorenzo S. Sardellitti Sergio Barbarossa 3DPC GNN 394 36 0 16 Sep 2022
Model Inversion Attacks against Graph Neural Networks Zaixin Zhang Qi Liu Zhenya Huang Hao Wang Cheekong Lee Enhong AAML 83 37 0 16 Sep 2022
On the Robustness of Graph Neural Diffusion to Topology Perturbations Yang Song Qiyu Kang Sijie Wang Zhao Kai Wee Peng Tay DiffM AAML 112 37 0 16 Sep 2022
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction Chen Liang Bo-Lan Wang Shaogang Hao Guangyong Chen Pheng-Ann Heng Xiaolong Zou 77 1 0 15 Sep 2022
GNNInterpreter: A Probabilistic Generative Model-Level Explanation for Graph Neural Networks Xiaoqi Wang Hang Shen 94 45 0 15 Sep 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 96 22 0 15 Sep 2022
A semantic hierarchical graph neural network for text classification Shuai Hua Xinxin Li Yun Jing Qu Liu 64 3 0 15 Sep 2022
Predicting Drug-Drug Interactions using Deep Generative Models on Graphs Nhat-Khang Ngô Truong-Son Hy Risi Kondor BDL GNN 79 4 0 14 Sep 2022
Towards Better Generalization with Flexible Representation of Multi-Module Graph Neural Networks Hyungeun Lee Kijung Yoon AI4CE 85 2 0 14 Sep 2022
Graph Contrastive Learning with Personalized Augmentation Xinyu Zhang Qiaoyu Tan Xiao Shi Huang Yue Liu 102 18 0 14 Sep 2022
Characterizing Graph Datasets for Node Classification: Homophily-Heterophily Dichotomy and Beyond Oleg Platonov Denis Kuznedelev Artem Babenko Liudmila Prokhorenkova 152 45 0 13 Sep 2022
Smart Contract Vulnerability Detection Technique: A Survey Peng Qian Zhenguang Liu Qinming He Butian Huang Duanzheng Tian Xun Wang 66 58 0 13 Sep 2022
A Neural Network-based SAT-Resilient Obfuscation Towards Enhanced Logic Locking Rakibul Hassan Gaurav Kolhe S. Rafatirad Houman Homayoun Sai Manoj P D AAML 42 9 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 165 29 0 12 Sep 2022
Graph Neural Modeling of Network Flows Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi GNN 57 4 0 12 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language Fuchun Sun Dazhao Du Zhao-Qing Yang Yujie Zhou Jiangmeng Li Anyi Rao Haoran Sun Zhiwu Lu Ji-Rong Wen 150 115 0 12 Sep 2022
Multimodal learning with graphs Yasha Ektefaie George Dasoulas Ayush Noori Maha Farhat Marinka Zitnik 153 93 0 07 Sep 2022
Grouping-matrix based Graph Pooling with Adaptive Number of Clusters Sung Moon Ko Sungjun Cho Dae-Woong Jeong Sehui Han Moontae Lee Ho Hin Lee 73 10 0 07 Sep 2022
Learning task-specific features for 3D pointcloud graph creation Elias Abad Rocamora Javier Ruiz-Hidalgo 3DPC 66 0 0 02 Sep 2022
A Class-Aware Representation Refinement Framework for Graph Classification Jiaxing Xu Jinjie Ni Yiping Ke GNN 71 4 0 02 Sep 2022
Diffusion Models: A Comprehensive Survey of Methods and Applications Ling Yang Zhilong Zhang Yingxia Shao Shenda Hong Runsheng Xu Yue Zhao Wentao Zhang Tengjiao Wang Ming-Hsuan Yang DiffM MedIm 568 1,428 0 02 Sep 2022
Heterogeneous Graph Tree Networks Nan Wu Chaofan Wang 39 0 0 01 Sep 2022
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation Yan Xiang Yunhao Tang Zheng Gong Hongyi Liu Liang Wu Guang Lin Huai Sun AI4CE 46 0 0 01 Sep 2022
EchoGNN: Explainable Ejection Fraction Estimation with Graph Neural Networks Masoud Mokhtari Teresa S. M. Tsang Purang Abolmaesumi Renjie Liao 51 18 0 30 Aug 2022
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention Weimin Zhu Yi Zhang Duancheng Zhao Jianrong Xu Ling Wang 121 0 0 30 Aug 2022
Unsupervised Representation Learning in Deep Reinforcement Learning: A Review N. Botteghi M. Poel C. Brune SSL OffRL 105 13 0 27 Aug 2022
Domain-informed graph neural networks: a quantum chemistry case study Jay Morgan A. Paiement C. Klinke GNN 79 4 0 25 Aug 2022
Black-box Attacks Against Neural Binary Function Detection Josh Bundt Michael Davinroy Ioannis Agadakos Alina Oprea William K. Robertson AAML 58 1 0 24 Aug 2022
Molecular Substructure-Aware Network for Drug-Drug Interaction Prediction Xinyu Zhu Yongliang Shen Weiming Lu 48 22 0 24 Aug 2022
Equivariant Hypergraph Neural Networks Jinwoo Kim Saeyoon Oh Sungjun Cho Seunghoon Hong 65 12 0 22 Aug 2022
High-quality Task Division for Large-scale Entity Alignment Bing Liu Wenlan Hua Guido Zuccon Genghong Zhao Xia Zhang 97 6 0 22 Aug 2022
One Model, Any CSP: Graph Neural Networks as Fast Global Search Heuristics for Constraint Satisfaction Jan Tönshoff Berke Kisin Jakob Lindner Martin Grohe GNN 84 25 0 22 Aug 2022
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras Alexander Kensert G. Desmet D. Cabooter 36 6 0 21 Aug 2022
MentorGNN: Deriving Curriculum for Pre-Training GNNs Dawei Zhou Lecheng Zheng Dongqi Fu Jiawei Han Jingrui He 85 24 0 21 Aug 2022