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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 Use Graphs When They Shouldn't Maya Bechler-Speicher Ido Amos Ran Gilad-Bachrach Amir Globerson GNN AI4CE 45 15 0 08 Sep 2023
Curve Your Attention: Mixed-Curvature Transformers for Graph Representation Learning Sungjun Cho Seunghyuk Cho Sungwoo Park Hankook Lee Ho Hin Lee Moontae Lee 113 7 0 08 Sep 2023
Using Multiple Vector Channels Improves E(n)-Equivariant Graph Neural Networks Daniel Levy Sekouba Kaba Carmelo Gonzales Santiago Miret Siamak Ravanbakhsh 81 5 0 06 Sep 2023
Spatio-Temporal Contrastive Self-Supervised Learning for POI-level Crowd Flow Inference Songyu Ke Ting Li Li Song Yanping Sun Qintian Sun Junbo Zhang Yu Zheng SSL 110 2 0 06 Sep 2023
Generalized Simplicial Attention Neural Networks Claudio Battiloro Lucia Testa Lorenzo Giusti S. Sardellitti P. Lorenzo Sergio Barbarossa 89 22 0 05 Sep 2023
Diffusion Generative Inverse Design Marin Vlastelica Tatiana López-Guevara Kelsey R. Allen Peter Battaglia Arnaud Doucet Kimberley L. Stachenfeld DiffM 59 1 0 05 Sep 2023
End-to-End Learning on Multimodal Knowledge Graphs Xander Wilcke Peter Bloem Victor de Boer R. V. Veer 64 8 0 03 Sep 2023
Pure Message Passing Can Estimate Common Neighbor for Link Prediction Kaiwen Dong Zhichun Guo Nitesh Chawla 109 8 0 02 Sep 2023
Rethinking the Power of Graph Canonization in Graph Representation Learning with Stability Zehao Dong Muhan Zhang Philip R. O. Payne Michael Province C. Cruchaga Tianyu Zhao Fuhai Li Yixin Chen 94 1 0 01 Sep 2023
PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer Rui Feng Huan Tran Aubrey Toland Binghong Chen Qi Zhu R. Ramprasad Chao Zhang 21 1 0 01 Sep 2023
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction Peizhen Bai Xianyuan Liu Haiping Lu ViT AI4CE 68 2 0 01 Sep 2023
Where Did the Gap Go? Reassessing the Long-Range Graph Benchmark Jan Tönshoff Martin Ritzert Eran Rosenbluth Martin Grohe 106 54 0 01 Sep 2023
Rank Collapse Causes Over-Smoothing and Over-Correlation in Graph Neural Networks Andreas Roth Thomas Liebig 114 14 0 31 Aug 2023
Towards Long-Tailed Recognition for Graph Classification via Collaborative Experts Si-Yu Yi Zhengyan Mao Wei Ju Yong-Dao Zhou Luchen Liu Xiao Luo Ming Zhang 97 7 0 31 Aug 2023
CktGNN: Circuit Graph Neural Network for Electronic Design Automation Zehao Dong Weidong Cao Muhan Zhang Dacheng Tao Yixin Chen Xuan Zhang GNN 85 39 0 31 Aug 2023
BenchTemp: A General Benchmark for Evaluating Temporal Graph Neural Networks Qian Huang Jiawei Jiang Xi Rao Ce Zhang Zhichao Han ... Quanqing Xu Yang Zhao Chuang Hu Shuo Shang Bo Du 55 8 0 31 Aug 2023
A Survey on Privacy in Graph Neural Networks: Attacks, Preservation, and Applications Yi Zhang Yuying Zhao Zhaoqing Li Xueqi Cheng Yu Wang Olivera Kotevska Philip S. Yu Hanyu Wang 123 13 0 31 Aug 2023
Everything Perturbed All at Once: Enabling Differentiable Graph Attacks Haoran Liu Bokun Wang Jianling Wang Xiangjue Dong Tianbao Yang James Caverlee AAML 107 3 0 29 Aug 2023
Structural Node Embeddings with Homomorphism Counts Hinrikus Wolf Luca Oeljeklaus Pascal Kuhner Martin Grohe 81 3 0 29 Aug 2023
Low-bit Quantization for Deep Graph Neural Networks with Smoothness-aware Message Propagation Shuang Wang B. Eravcı Rustam Guliyev Hakan Ferhatosmanoglu GNN MQ 67 9 0 29 Aug 2023
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Janosh Riebesell Rhys E. A. Goodall Philipp Benner Chiang Yuan Bowen Deng A. Lee Anubhav Jain Kristin A. Persson OOD 74 45 0 28 Aug 2023
HRGCN: Heterogeneous Graph-level Anomaly Detection with Hierarchical Relation-augmented Graph Neural Networks Jiaxi Li Guansong Pang Ling-Hao Chen Mohammad-Reza Namazi-Rad 63 1 0 28 Aug 2023
Unveiling the Role of Message Passing in Dual-Privacy Preservation on GNNs Tianyi Zhao Hui Hu Lu Cheng 71 3 0 25 Aug 2023
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction M. V. Sai Prakash N. Siddartha Reddy Ganesh Parab V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan AI4CE 47 3 0 25 Aug 2023
Dual-Balancing for Multi-Task Learning Baijiong Lin Weisen Jiang Feiyang Ye Yu Zhang Pengguang Chen Yingke Chen Shu Liu James T. Kwok CVBM 98 15 0 23 Aug 2023
RamseyRL: A Framework for Intelligent Ramsey Number Counterexample Searching Steve Vott Adam Lehavi 29 0 0 23 Aug 2023
Enhancing Graph Transformers with Hierarchical Distance Structural Encoding Yuan Luo Hongkang Li Lei Shi Xiao-Ming Wu 93 8 0 22 Aug 2023
How Expressive are Graph Neural Networks in Recommendation? Xuheng Cai Lianghao Xia Xubin Ren Chao Huang 106 6 0 22 Aug 2023
Approximately Equivariant Graph Networks Ningyuan Huang Ron Levie Soledad Villar 111 19 0 21 Aug 2023
GNNPipe: Scaling Deep GNN Training with Pipelined Model Parallelism Jingji Chen Zhuoming Chen Xuehai Qian GNN AI4CE 89 3 0 19 Aug 2023
The Snowflake Hypothesis: Training Deep GNN with One Node One Receptive field Kun Wang Guohao Li Shilong Wang Guibin Zhang Kaidi Wang Yang You Xiaojiang Peng Yuxuan Liang Yang Wang 73 9 0 19 Aug 2023
Investigating the Interplay between Features and Structures in Graph Learning Daniele Castellana Federico Errica 101 4 0 18 Aug 2023
Open-vocabulary Video Question Answering: A New Benchmark for Evaluating the Generalizability of Video Question Answering Models Dohwan Ko Ji Soo Lee M. Choi Jaewon Chu Jihwan Park Hyunwoo J. Kim 55 6 0 18 Aug 2023
Half-Hop: A graph upsampling approach for slowing down message passing Mehdi Azabou Venkataraman Ganesh S. Thakoor Chi-Heng Lin Lakshmi Sathidevi Ran Liu Michal Valko Petar Velickovic Eva L. Dyer 97 23 0 17 Aug 2023
Graph Out-of-Distribution Generalization with Controllable Data Augmentation Bin Lu Xiaoying Gan Ze Zhao Shiyu Liang Luoyi Fu Xinbing Wang Cheng Zhou 111 8 0 16 Aug 2023
The Expressive Power of Graph Neural Networks: A Survey Bingxue Zhang Changjun Fan Shixuan Liu Kuihua Huang Xiang Zhao Jin-Yu Huang Zhong Liu 233 26 0 16 Aug 2023
Accelerating Generic Graph Neural Networks via Architecture, Compiler, Partition Method Co-Design Shuwen Lu Zhihui Zhang Cong Guo Jingwen Leng Yangjie Zhou Minyi Guo GNN 44 1 0 16 Aug 2023
Expressivity of Graph Neural Networks Through the Lens of Adversarial Robustness Francesco Campi Lukas Gosch Thomas Wollschläger Yan Scholten Stephan Günnemann AAML 85 2 0 16 Aug 2023
MOLE: MOdular Learning FramEwork via Mutual Information Maximization Tianchao Li Yulong Pei 79 0 0 15 Aug 2023
Search to Fine-tune Pre-trained Graph Neural Networks for Graph-level Tasks Zhili Wang Shimin Di Lei Chen Xiaofang Zhou 118 10 0 14 Aug 2023
Weisfeiler and Lehman Go Paths: Learning Topological Features via Path Complexes Quang Truong Peter Chin GNN 94 9 0 13 Aug 2023
3DMOTFormer: Graph Transformer for Online 3D Multi-Object Tracking Shuxiao Ding Eike Rehder Lukas Schneider Marius Cordts Juergen Gall 3DPC 79 18 0 12 Aug 2023
GraphCC: A Practical Graph Learning-based Approach to Congestion Control in Datacenters Guillermo Bernárdez José Suárez-Varela Xiang Shi Shihan Xiao Xiangle Cheng Pere Barlet-Ros A. Cabellos-Aparicio GNN 24 0 0 09 Aug 2023
Speaker Recognition Using Isomorphic Graph Attention Network Based Pooling on Self-Supervised Representation Zirui Ge Xinzhou Xu Haiyan Guo Tingting Wang Zhen Yang SSL 74 2 0 09 Aug 2023
Stability and Generalization of Hypergraph Collaborative Networks Michael K. Ng Hanrui Wu A. Yip GNN 57 4 0 04 Aug 2023
RAHNet: Retrieval Augmented Hybrid Network for Long-tailed Graph Classification Zhengyan Mao Wei Ju Yifang Qin Xiao Luo Ming Zhang 103 16 0 04 Aug 2023
UniG-Encoder: A Universal Feature Encoder for Graph and Hypergraph Node Classification Mi Zou Zhongxue Gan Yutong Wang Junheng Zhang Dongyan Sui Chun Guan Siyang Leng 61 20 0 03 Aug 2023
Machine Learning Small Molecule Properties in Drug Discovery Nikolai Schapin Maciej Majewski Alejandro Varela-Rial C. Arroniz Gianni De Fabritiis 47 12 0 02 Aug 2023
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning Haoxiang Luo Gang Sun 79 2 0 02 Aug 2023
Factor Graph Neural Networks Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 113 40 0 02 Aug 2023