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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
Pay Attention to Relations: Multi-embeddings for Attributed Multiplex Networks Joshua Melton Michael Ridenhour S. Krishnan GNN 30 1 0 03 Mar 2022
Graph Neural Networks for Multimodal Single-Cell Data Integration Haifang Wen Jiayuan Ding Wei Jin Yiqi Wang Yuying Xie Jiliang Tang 121 55 0 03 Mar 2022
Thermodynamics-informed graph neural networks Quercus Hernandez Alberto Badías Francisco Chinesta Elías Cueto AI4CE PINN 92 32 0 03 Mar 2022
Curvature Graph Generative Adversarial Networks Jianxin Li Xingcheng Fu Qingyun Sun Cheng Ji Jiajun Tan Hongzhi Zhang Hao Peng GAN 64 13 0 03 Mar 2022
A Simple and Universal Rotation Equivariant Point-cloud Network Ben Finkelshtein Chaim Baskin Haggai Maron Nadav Dym 3DPC 112 15 0 02 Mar 2022
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer Xianbin Ye Ziliang Li Fei Ma Z. Yi Pengyong Li Jun Wang Peng Gao Yixuan Qiao Guotong Xie 59 1 0 02 Mar 2022
Learning Intermediate Representations using Graph Neural Networks for NUMA and Prefetchers Optimization Ali TehraniJamsaz Mihail Popov Akashnil Dutta Emmanuelle Saillard Ali Jannesari GNN 20 15 0 01 Mar 2022
Machine Learning for Particle Flow Reconstruction at CMS J. Pata Javier Mauricio Duarte Farouk Mokhtar Eric Wulff J. Yoo J. Vlimant M. Pierini M. Girone 110 24 0 01 Mar 2022
Equivariant and Stable Positional Encoding for More Powerful Graph Neural Networks Hongya Wang Haoteng Yin Muhan Zhang Pan Li 140 115 0 01 Mar 2022
RouteNet-Erlang: A Graph Neural Network for Network Performance Evaluation Miquel Ferriol Galmés Krzysztof Rusek José Suárez-Varela Shihan Xiao Xiangle Cheng Pere Barlet-Ros A. Cabellos-Aparicio GNN MoE 57 38 0 28 Feb 2022
Generalizable task representation learning from human demonstration videos: a geometric approach Jun Jin Martin Jägersand 49 5 0 28 Feb 2022
Differential equation and probability inspired graph neural networks for latent variable learning Zhuangwei Shi 123 3 0 28 Feb 2022
Distribution Preserving Graph Representation Learning Chengsheng Mao Yuan Luo 49 0 0 27 Feb 2022
Projective Ranking-based GNN Evasion Attacks He Zhang Lizhen Qu Chuan Zhou Shirui Pan AAML 96 24 0 25 Feb 2022
Directed Graph Auto-Encoders Georgios Kollias Vasileios Kalantzis Tsuyoshi Idé A. Lozano Naoki Abe BDL GNN 74 37 0 25 Feb 2022
Learning the nonlinear dynamics of soft mechanical metamaterials with graph networks Tianju Xue S. Adriaenssens S. Mao AI4CE 63 27 0 24 Feb 2022
Path-Aware Graph Attention for HD Maps in Motion Prediction Fang Da Yu Zhang GNN 114 28 0 23 Feb 2022
Exploring Edge Disentanglement for Node Classification Tianxiang Zhao Xiang Zhang Suhang Wang 106 35 0 23 Feb 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 90 26 0 22 Feb 2022
Message passing all the way up Petar Velickovic 175 67 0 22 Feb 2022
Learning Dynamics and Structure of Complex Systems Using Graph Neural Networks Zhe Li A. Tolias Xaq Pitkow AI4CE 77 3 0 22 Feb 2022
PyTorch Geometric Signed Directed: A Software Package on Graph Neural Networks for Signed and Directed Graphs Yixuan He Xitong Zhang Junjie Huang Benedek Rozemberczki Mihai Cucuringu Gesine Reinert 88 18 0 22 Feb 2022
Knowledge Base Question Answering by Case-based Reasoning over Subgraphs Rajarshi Das Ameya Godbole Ankita Rajaram Naik Elliot Tower Robin Jia Manzil Zaheer Hannaneh Hajishirzi Andrew McCallum 86 54 0 22 Feb 2022
Degree-Preserving Randomized Response for Graph Neural Networks under Local Differential Privacy Seira Hidano Takao Murakami 100 9 0 21 Feb 2022
Equivariant Graph Attention Networks for Molecular Property Prediction Tuan Le Frank Noé Djork-Arné Clevert 83 22 0 20 Feb 2022
From Quantum Graph Computing to Quantum Graph Learning: A Survey Yehui Tang Junchi Yan Hancock Edwin GNN 95 9 0 19 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 93 81 0 18 Feb 2022
Molecule Generation for Drug Design: a Graph Learning Perspective Nianzu Yang Huaijin Wu Xiaoyong Pan Ye Yuan Junchi Yan 108 18 0 18 Feb 2022
Space4HGNN: A Novel, Modularized and Reproducible Platform to Evaluate Heterogeneous Graph Neural Network Tianyu Zhao Cheng Yang Yibo Li Quan Gan Zhenyi Wang Fengqi Liang Huan Zhao Yingxia Shao Xiao Wang Chuan Shi 53 36 0 18 Feb 2022
Unleashing the Power of Transformer for Graphs Lingbing Guo Qiang Zhang Huajun Chen 65 8 0 18 Feb 2022
Graph Auto-Encoder Via Neighborhood Wasserstein Reconstruction Mingyue Tang Carl Yang Pan Li GNN AI4CE 81 56 0 18 Feb 2022
PGCN: Progressive Graph Convolutional Networks for Spatial-Temporal Traffic Forecasting Y. Shin Yoonjin Yoon GNN AI4TS 76 47 0 18 Feb 2022
Graph Convolutional Networks for Multi-modality Medical Imaging: Methods, Architectures, and Clinical Applications Kexin Ding Mu Zhou Zichen Wang Qiao Liu C. Arnold Shaoting Zhang Dimitris N. Metaxas GNN MedIm AI4CE 103 12 0 17 Feb 2022
Graph Data Augmentation for Graph Machine Learning: A Survey Tong Zhao Wei Jin Yozen Liu Yingheng Wang Gang Liu Stephan Günnemann Neil Shah Meng Jiang OOD 139 83 0 17 Feb 2022
What Functions Can Graph Neural Networks Generate? Mohammad Fereydounian Hamed Hassani Amin Karbasi 66 4 0 17 Feb 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 113 4 0 17 Feb 2022
Transformer for Graphs: An Overview from Architecture Perspective Erxue Min Runfa Chen Yatao Bian Tingyang Xu Kangfei Zhao Wenbing Huang P. Zhao Junzhou Huang Sophia Ananiadou Yu Rong 96 147 0 17 Feb 2022
Task-Agnostic Graph Explanations Yaochen Xie S. Katariya Xianfeng Tang E-Wen Huang Nikhil S. Rao Karthik Subbian Shuiwang Ji 98 26 0 16 Feb 2022
TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery Zhaocheng Zhu Chence Shi Zuobai Zhang Shengchao Liu Minghao Xu ... Chang Ma Runcheng Liu Louis-Pascal Xhonneux Meng Qu Jian Tang OOD VLM MedIm 42 72 0 16 Feb 2022
Data Augmentation for Deep Graph Learning: A Survey Kaize Ding Zhe Xu Hanghang Tong Huan Liu OOD GNN 84 233 0 16 Feb 2022
CenGCN: Centralized Convolutional Networks with Vertex Imbalance for Scale-Free Graphs Xiwei Xu Lei Wang Tao Tang Xin Chen Xiangjie Kong G. Oatley Irwin King GNN 67 32 0 16 Feb 2022
Unsupervised Learning of Group Invariant and Equivariant Representations R. Winter Marco Bertolini Tuan Le Frank Noé Djork-Arné Clevert 99 42 0 15 Feb 2022
Modular multi-source prediction of drug side-effects with DruGNN P. Bongini F. Scarselli Monica Bianchini Giovanna Maria Dimitri Niccolò Pancino Pietro Lio 34 18 0 15 Feb 2022
Federated Graph Neural Networks: Overview, Techniques and Challenges R. Liu Pengwei Xing Zichao Deng Anran Li Cuntai Guan Han Yu FedML 117 88 0 15 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 81 1 0 14 Feb 2022
ChemicalX: A Deep Learning Library for Drug Pair Scoring Benedek Rozemberczki Charles Tapley Hoyt A. Gogleva Piotr Grabowski Klas Karis ... Sebastian Nilsson M. Ughetto Yu Wang Hanyu Wang Benjamin M. Gyori 71 25 0 10 Feb 2022
Help Me Explore: Minimal Social Interventions for Graph-Based Autotelic Agents Ahmed Akakzia Olivier Serris Olivier Sigaud Cédric Colas 56 6 0 10 Feb 2022
Robust Graph Representation Learning for Local Corruption Recovery Bingxin Zhou Yuanhong Jiang Yu Guang Wang Jingwei Liang Junbin Gao Shirui Pan Xiaoqun Zhang OOD 106 12 0 10 Feb 2022
InterHT: Knowledge Graph Embeddings by Interaction between Head and Tail Entities Baoxin Wang Qingye Meng Ziyue Wang Honghong Zhao Dayong Wu Wanxiang Che Shijin Wang Zhigang Chen Cong Liu 93 11 0 10 Feb 2022
Graph Neural Network for Cell Tracking in Microscopy Videos Tal Ben-Haim Tammy Riklin-Raviv 79 30 0 09 Feb 2022