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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
Every Node Counts: Improving the Training of Graph Neural Networks on Node Classification Moshe Eliasof E. Haber Eran Treister GNN 112 0 0 29 Nov 2022
Graph Neural Networks: A Powerful and Versatile Tool for Advancing Design, Reliability, and Security of ICs Lilas Alrahis J. Knechtel Ozgur Sinanoglu GNN AI4CE 88 24 0 29 Nov 2022
On the Ability of Graph Neural Networks to Model Interactions Between Vertices Noam Razin Tom Verbin Nadav Cohen 149 11 0 29 Nov 2022
FakeEdge: Alleviate Dataset Shift in Link Prediction Kaiwen Dong Yijun Tian Zhichun Guo Yang Yang Nitesh Chawla 109 13 0 29 Nov 2022
Continuous Neural Algorithmic Planners Yu He Petar Velivcković Pietro Lio Andreea Deac 77 6 0 29 Nov 2022
Revisiting Over-smoothing and Over-squashing Using Ollivier-Ricci Curvature K. Nguyen Hieu Nong T. Nguyen Nhat Ho Khuong N. Nguyen Vinh Phu Nguyen 105 70 0 28 Nov 2022
ARISE: Graph Anomaly Detection on Attributed Networks via Substructure Awareness Jingcan Duan Bin Xiao Siwei Wang Haifang Zhou Xinwang Liu AI4TS 69 16 0 28 Nov 2022
GraphPNAS: Learning Distribution of Good Neural Architectures via Deep Graph Generative Models Muchen Li Jeffrey Liu Leonid Sigal Renjie Liao GNN 44 5 0 28 Nov 2022
Beyond 1-WL with Local Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 84 5 0 27 Nov 2022
Deep representation learning: Fundamentals, Perspectives, Applications, and Open Challenges K. T. Baghaei Amirreza Payandeh Pooya Fayyazsanavi Shahram Rahimi Zhiqian Chen Somayeh Bakhtiari Ramezani FaML AI4TS 71 6 0 27 Nov 2022
Meta Architecture for Point Cloud Analysis Haojia Lin Xiawu Zheng Lijiang Li Yong Li Sha Wang Yan Wang Yonghong Tian Rongrong Ji 3DPC 81 48 0 26 Nov 2022
GREAD: Graph Neural Reaction-Diffusion Networks Jeongwhan Choi Seoyoung Hong Noseong Park Sung-Bae Cho DiffM GNN 93 30 0 25 Nov 2022
Invariance-Aware Randomized Smoothing Certificates Jan Schuchardt Stephan Günnemann AAML 64 6 0 25 Nov 2022
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 62 15 0 25 Nov 2022
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation Zhen Wang Zheng Feng Yanjun Li Bowen Li Yongrui Wang C. Sha Min He Xiaolin Li AI4CE 101 9 0 25 Nov 2022
Learning Feynman Diagrams using Graph Neural Networks Harrison Mitchell Alexander Norcliffe Pietro Lio GNN 114 2 0 25 Nov 2022
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry Hatem Helal J. Firoz Jenna A. Bilbrey M. M. Krell Tom Murray Ang Li S. Xantheas Sutanay Choudhury GNN 111 5 0 25 Nov 2022
Relation-based Motion Prediction using Traffic Scene Graphs Maximilian Zipfl Felix Hertlein Achim Rettinger Steffen Thoma Lavdim Halilaj J. Luettin Stefan Schmid C. Henson GNN 74 7 0 24 Nov 2022
Solving Bilevel Knapsack Problem using Graph Neural Networks S. Kwon Hwayong Choi Sungsoo Park 56 3 0 24 Nov 2022
Federated Learning on Non-IID Graphs via Structural Knowledge Sharing Yue Tan Yixin Liu Guodong Long Jing Jiang Qinghua Lu Chengqi Zhang FedML 127 141 0 23 Nov 2022
Learning Regularized Positional Encoding for Molecular Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 84 2 0 23 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 86 9 0 23 Nov 2022
Predicting Biomedical Interactions with Probabilistic Model Selection for Graph Neural Networks K. Kishan Rui Li Paribesh Regmi Anne R. Haake 44 1 0 22 Nov 2022
A generalized machine learning framework for brittle crack problems using transfer learning and graph neural networks Roberto Perera V. Agrawal AI4CE 37 11 0 22 Nov 2022
Learnable Graph Convolutional Attention Networks Adrián Javaloy Pablo Sánchez-Martín Amit Levi Isabel Valera GNN 85 11 0 21 Nov 2022
Forecasting Unobserved Node States with spatio-temporal Graph Neural Networks Andreas Roth Thomas Liebig AI4TS AI4CE 68 10 0 21 Nov 2022
From Node Interaction to Hop Interaction: New Effective and Scalable Graph Learning Paradigm Jie Chen Zilong Li Ying Zhu Junping Zhang Jian Pu 93 8 0 21 Nov 2022
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 139 67 0 21 Nov 2022
EDEN: A Plug-in Equivariant Distance Encoding to Beyond the 1-WL Test Chang-Shu Liu Yuwen Yang Yue Ding Hongtao Lu 76 1 0 19 Nov 2022
Unifying Label-inputted Graph Neural Networks with Deep Equilibrium Models Yi Luo Guiduo Duan Guangchun Luo Aiguo Chen 87 2 0 19 Nov 2022
GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander Adam Sanders Hatem Helal D. Beker Ladislav Rampášek Dominique Beaini 76 24 0 18 Nov 2022
GNS: A generalizable Graph Neural Network-based simulator for particulate and fluid modeling Krishna Kumar J. Vantassel AI4CE 30 12 0 18 Nov 2022
VeLO: Training Versatile Learned Optimizers by Scaling Up Luke Metz James Harrison C. Freeman Amil Merchant Lucas Beyer ... Naman Agrawal Ben Poole Igor Mordatch Adam Roberts Jascha Narain Sohl-Dickstein 140 60 0 17 Nov 2022
Hypergraph Transformer for Skeleton-based Action Recognition Yuxuan Zhou Zhi-Qi Cheng Chong Li Yanwen Fang Yifeng Geng Xuansong Xie Margret Keuper ViT 94 60 0 17 Nov 2022
Benchmarking Graph Neural Networks for FMRI analysis A. E. Gazzar R. Thomas G. Wingen 77 7 0 16 Nov 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials Shehtab Zaman E. Ferguson Cécile Pereira D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu DiffM AI4CE 76 2 0 15 Nov 2022
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 115 24 0 15 Nov 2022
Adaptive Multi-Neighborhood Attention based Transformer for Graph Representation Learning Gaichao Li Jinsong Chen Kun He 48 3 0 15 Nov 2022
Neighborhood Convolutional Network: A New Paradigm of Graph Neural Networks for Node Classification Jinsong Chen Boyu Li Kun He GNN 63 0 0 15 Nov 2022
Dynamic Collaborative Multi-Agent Reinforcement Learning Communication for Autonomous Drone Reforestation P. D. Siedler AI4CE 67 4 0 14 Nov 2022
Evaluating Distribution System Reliability with Hyperstructures Graph Convolutional Nets Yuzhou Chen Tian Jiang M. Heleno Alexandre Moreira Yulia R. Gel GNN AI4CE 61 4 0 14 Nov 2022
A Scalable Graph Neural Network Decoder for Short Block Codes Kou Tian Chentao Yue Changyang She Yonghui Li Branka Vucetic 60 4 0 13 Nov 2022
Comprehensive Analysis of Over-smoothing in Graph Neural Networks from Markov Chains Perspective Weichen Zhao Chenguang Wang Congying Han Tiande Guo 94 1 0 12 Nov 2022
Gradient Imitation Reinforcement Learning for General Low-Resource Information Extraction Xuming Hu Shiao Meng Chenwei Zhang Xiangli Yang Lijie Wen Irwin King Philip S. Yu 110 0 0 11 Nov 2022
Holder Recommendations using Graph Representation Learning & Link Prediction R. Saxena Abhijeet Kumar Mridul Mishra AI4TS AIFin 60 0 0 10 Nov 2022
Causal Modeling of Soil Processes for Improved Generalization Somya Sharma Swati Sharma A. Neal Sara Malvar Eduardo Rodrigues J. Crawford Emre Kıcıman Ranveer Chandra 53 1 0 10 Nov 2022
A Comprehensive Survey on Distributed Training of Graph Neural Networks Haiyang Lin Yurui Lai Xiaochun Ye Xiaochun Ye Shirui Pan Wenguang Chen Yuan Xie GNN 115 27 0 10 Nov 2022
Flaky Performances when Pretraining on Relational Databases Shengchao Liu David Vazquez Jian Tang Pierre-Andre Noel 78 2 0 09 Nov 2022
GENIUS: A Novel Solution for Subteam Replacement with Clustering-based Graph Neural Network Chuxuan Hu Qinghai Zhou Hanghang Tong 79 0 0 08 Nov 2022
Application of Graph Neural Networks and graph descriptors for graph classification J. Adamczyk FaML 93 5 0 07 Nov 2022