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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
Graph Neural Networks for Propositional Model Counting Gaia Saveri Luca Bortolussi NAI LRM 35 2 0 09 May 2022
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction Hanxuan Cai Huimin Zhang Duancheng Zhao Jingxing Wu Ling Wang 66 137 0 08 May 2022
Data-Free Adversarial Knowledge Distillation for Graph Neural Networks Yu-Lin Zhuang Lingjuan Lyu Chuan Shi Carl Yang Lichao Sun 63 18 0 08 May 2022
Select and Calibrate the Low-confidence: Dual-Channel Consistency based Graph Convolutional Networks S. Shi Jian Chen Kai Qiao Shuai Yang Linyuan Wang B. Yan GNN 67 1 0 08 May 2022
Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning Sajjad Heydari S. Raniolo L. Livi V. Limongelli 75 2 0 06 May 2022
Optimal Propagation for Graph Neural Networks Beidi Zhao Boxin Du Zhe Xu Liangyue Li Hanghang Tong GNN 118 0 0 06 May 2022
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction Jiajun He Austin Tripp José Miguel Hernández-Lobato 66 23 0 05 May 2022
Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction Rishikesh Magar Yuyang Wang Amir Barati Farimani 83 63 0 04 May 2022
End2End Multi-View Feature Matching with Differentiable Pose Optimization Barbara Roessle Matthias Nießner 3DV 66 17 0 03 May 2022
A Survey of Deep Learning Models for Structural Code Understanding Ruoting Wu Yuxin Zhang Qibiao Peng Liang Chen Zibin Zheng 88 7 0 03 May 2022
Detection Recovery in Online Multi-Object Tracking with Sparse Graph Tracker Jeongseok Hyun Myunggu Kang Dongyoon Wee Dit-Yan Yeung VOT 89 39 0 02 May 2022
Attention-wise masked graph contrastive learning for predicting molecular property Hui Liu Yibiao Huang Xuejun Liu L. Deng 79 34 0 02 May 2022
Graph Anisotropic Diffusion Ahmed A. A. Elhag Gabriele Corso Hannes Stärk Michael M. Bronstein DiffM GNN 67 0 0 30 Apr 2022
Automatic Detection and Classification of Symbols in Engineering Drawings Sourish Sarkar P. Pandey Sibsambhu Kar 20 12 0 28 Apr 2022
Interpretable Graph Convolutional Network of Multi-Modality Brain Imaging for Alzheimer's Disease Diagnosis Houliang Zhou Lifang He Yu Zhang Li Shen Brian Chen 76 26 0 27 Apr 2022
SSR-GNNs: Stroke-based Sketch Representation with Graph Neural Networks Sheng Cheng Yi Ren Yezhou Yang 103 2 0 27 Apr 2022
FlowGNN: A Dataflow Architecture for Real-Time Workload-Agnostic Graph Neural Network Inference Rishov Sarkar Stefan Abi-Karam Yuqiang He Lakshmi Sathidevi Cong Hao AI4CE GNN 101 31 0 27 Apr 2022
Collaborative Learning for Hand and Object Reconstruction with Attention-guided Graph Convolution Tze Ho Elden Tse K. Kim A. Leonardis H. Chang 3DH 139 61 0 27 Apr 2022
LiftPool: Lifting-based Graph Pooling for Hierarchical Graph Representation Learning Mingxing Xu Wenrui Dai Chenglin Li Junni Zou H. Xiong 26 5 0 27 Apr 2022
Collaborative Auto-Curricula Multi-Agent Reinforcement Learning with Graph Neural Network Communication Layer for Open-ended Wildfire-Management Resource Distribution P. D. Siedler AI4CE 39 3 0 24 Apr 2022
Optimizing Task Placement and Online Scheduling for Distributed GNN Training Acceleration Ziyue Luo Yixin Bao Chuan Wu GNN 45 9 0 24 Apr 2022
Reinforced Causal Explainer for Graph Neural Networks Xiang Wang Y. Wu An Zhang Fuli Feng Xiangnan He Tat-Seng Chua CML 128 47 0 23 Apr 2022
$All-optical graph representation learning using integrated diffractive photonic computing units$ All-optical graph representation learning using integrated diffractive photonic computing units Tao Yan Rui Yang Ziyang Zheng Xing Lin H. Xiong Qionghai Dai GNN 54 60 0 23 Apr 2022
DropMessage: Unifying Random Dropping for Graph Neural Networks Taoran Fang Zhiqing Xiao Chunping Wang Jiarong Xu Xuan Yang Yang Yang 56 53 0 21 Apr 2022
Simplicial Attention Networks Christopher Wei Jin Goh Cristian Bodnar Pietro Lio GNN 112 40 0 20 Apr 2022
Effects of Graph Convolutions in Multi-layer Networks Aseem Baranwal Kimon Fountoulakis Aukosh Jagannath 98 26 0 20 Apr 2022
Infusing Linguistic Knowledge of SMILES into Chemical Language Models Ingoo Lee Hojung Nam 36 6 0 20 Apr 2022
OpenGlue: Open Source Graph Neural Net Based Pipeline for Image Matching Ostap Viniavskyi Mariia Dobko Dmytro Mishkin Oles Dobosevych VLM 48 8 0 19 Apr 2022
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations Fang Wu Stan Z. Li DiffM 74 33 0 19 Apr 2022
Label Efficient Regularization and Propagation for Graph Node Classification Tian Xie Rajgopal Kannan C.-C. Jay Kuo 73 2 0 19 Apr 2022
A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability Enyan Dai Tianxiang Zhao Huaisheng Zhu Jun Xu Zhimeng Guo Hui Liu Jiliang Tang Suhang Wang 109 144 0 18 Apr 2022
STONet: A Neural-Operator-Driven Spatio-temporal Network Haitao Lin Guojiang Zhao Lirong Wu Stan Z. Li AI4TS AI4CE 79 1 0 18 Apr 2022
TranS: Transition-based Knowledge Graph Embedding with Synthetic Relation Representation Xuanyu Zhang Qing Yang Dongliang Xu 104 22 0 18 Apr 2022
DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup Bingzhe Wu Zhipeng Liang Yuxuan Han Yatao Bian P. Zhao Junzhou Huang OOD FedML 36 3 0 16 Apr 2022
Theory of Graph Neural Networks: Representation and Learning Stefanie Jegelka GNN AI4CE 93 70 0 16 Apr 2022
Learning time-dependent PDE solver using Message Passing Graph Neural Networks Pourya Pilva A. Zareei AI4CE 61 7 0 15 Apr 2022
Neural Structured Prediction for Inductive Node Classification Meng Qu Huiyu Cai Jian Tang BDL GNN 62 18 0 15 Apr 2022
Solving AC Power Flow with Graph Neural Networks under Realistic Constraints Luis Bottcher Hinrikus Wolf Bastian Jung Philipp Lutat M. Trageser Oliver Pohl Andreas Ulbig Martin Grohe 151 11 0 14 Apr 2022
Graph Ordering Attention Networks Michail Chatzianastasis J. Lutzeyer George Dasoulas Michalis Vazirgiannis GNN 71 20 0 11 Apr 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 128 470 0 11 Apr 2022
Learning Object-Centered Autotelic Behaviors with Graph Neural Networks Ahmed Akakzia Olivier Sigaud 83 0 0 11 Apr 2022
Learning heuristics for A* Danilo Numeroso Davide Bacciu Petar Velickovic 41 0 0 11 Apr 2022
Augmentation-Free Graph Contrastive Learning with Performance Guarantee Haonan Wang Jieyu Zhang Qi Zhu Wei Huang 92 31 0 11 Apr 2022
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets Johannes Gasteiger Muhammed Shuaibi Anuroop Sriram Stephan Günnemann Zachary W. Ulissi C. L. Zitnick Abhishek Das AI4TS MLAU 127 70 0 06 Apr 2022
A Survey on Graph Representation Learning Methods Shima Khoshraftar A. An GNN AI4TS 112 125 0 04 Apr 2022
The Group Loss++: A deeper look into group loss for deep metric learning Ismail Elezi Jenny Seidenschwarz Laurin Wagner Sebastiano Vascon Alessandro Torcinovich Marcello Pelillo Laura Leal-Taixe 71 12 0 04 Apr 2022
Learning to solve Minimum Cost Multicuts efficiently using Edge-Weighted Graph Convolutional Neural Networks Steffen Jung Margret Keuper GNN 51 4 0 04 Apr 2022
Multi-Scale Representation Learning on Proteins Vignesh Ram Somnath Charlotte Bunne Andreas Krause 81 96 0 04 Apr 2022
Dimensionless machine learning: Imposing exact units equivariance Soledad Villar Weichi Yao D. Hogg Ben Blum-Smith Bianca Dumitrascu 62 28 0 02 Apr 2022
Graph-in-Graph (GiG): Learning interpretable latent graphs in non-Euclidean domain for biological and healthcare applications Kamilia Mullakaeva Luca Cosmo Anees Kazi Seyed-Ahmad Ahmadi Nassir Navab Michael M. Bronstein 83 8 0 01 Apr 2022