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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
Weisfeiler and Leman Go Loopy: A New Hierarchy for Graph Representational Learning Raffaele Paolino Sohir Maskey Pascal Welke Gitta Kutyniok 99 2 0 20 Mar 2024
Spatial-Temporal Graph Representation Learning for Tactical Networks Future State Prediction Junhua Liu Justin Albrethsen Lincoln Goh David Yau Kwan Hui Lim 37 2 0 20 Mar 2024
Graph Neural Network-based Multi-agent Reinforcement Learning for Resilient Distributed Coordination of Multi-Robot Systems Anthony Goeckner Yueyuan Sui Nicolas Martinet Xinliang Li Qi Zhu 90 0 0 19 Mar 2024
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites Marko Petković J. M. Vicent‐Luna Vlado Menkovski Sofía Calero 56 0 0 19 Mar 2024
Contextualized Messages Boost Graph Representations Brian Godwin Lim Galvin Brice Lim Renzo Roel Tan Kazushi Ikeda AI4CE 154 2 0 19 Mar 2024
Graph Neural Networks for Learning Equivariant Representations of Neural Networks Miltiadis Kofinas Boris Knyazev Yan Zhang Yunlu Chen Gertjan J. Burghouts E. Gavves Cees G. M. Snoek David W. Zhang 114 37 0 18 Mar 2024
Circular Belief Propagation for Approximate Probabilistic Inference Vincent Bouttier R. Jardri S. Denéve 89 1 0 17 Mar 2024
Graph Unitary Message Passing Haiquan Qiu Yatao Bian Quanming Yao 83 2 0 17 Mar 2024
Neural Markov Random Field for Stereo Matching Tongfan Guan Chen Wang Yunchun Liu 3DV 70 26 0 17 Mar 2024
Edge Private Graph Neural Networks with Singular Value Perturbation Tingting Tang Yue Niu A. Avestimehr Murali Annavaram AAML 58 1 0 16 Mar 2024
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields Yi-Lun Liao Tess E. Smidt Abhishek Das DiffM AI4CE 63 12 0 14 Mar 2024
COSTREAM: Learned Cost Models for Operator Placement in Edge-Cloud Environments Roman Heinrich Carsten Binnig Harald Kornmayer Manisha Luthra 38 4 0 13 Mar 2024
Fast Inference of Removal-Based Node Influence Weikai Li Zhiping Xiao Xiao Luo Yizhou Sun AAML 85 1 0 13 Mar 2024
Graph Data Condensation via Self-expressive Graph Structure Reconstruction Zhanyu Liu Chaolv Zeng Guanjie Zheng DD 133 13 0 12 Mar 2024
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites Nima Karimitari William J. Baldwin Evan W. Muller Zachary J. L. Bare W. J. Kennedy Gábor Csányi Christopher Sutton 61 8 0 11 Mar 2024
Are Targeted Messages More Effective? Martin Grohe Eran Rosenbluth 55 3 0 11 Mar 2024
Advancing Graph Neural Networks with HL-HGAT: A Hodge-Laplacian and Attention Mechanism Approach for Heterogeneous Graph-Structured Data Jinghan Huang Qiufeng Chen Yijun Bian Pengli Zhu Nanguang Chen Moo K. Chung Anqi Qiu 83 0 0 11 Mar 2024
Graph Neural Network with Two Uplift Estimators for Label-Scarcity Individual Uplift Modeling Dingyuan Zhu Daixin Wang Qing Cui Kun Kuang Yan Zhang Yulin Kang Jun Zhou 75 3 0 11 Mar 2024
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints Markus Dablander Thierry Hanser R. Lambiotte Garrett M. Morris 41 1 0 10 Mar 2024
Local Vertex Colouring Graph Neural Networks Shouheng Li Dongwoo Kim Qing Wang 109 1 0 10 Mar 2024
Jet Discrimination with Quantum Complete Graph Neural Network Yi-An Chen Kai-Feng Chen GNN 64 1 0 08 Mar 2024
On the Markov Property of Neural Algorithmic Reasoning: Analyses and Methods Montgomery Bohde Meng Liu Alexandra Saxton Shuiwang Ji OOD 108 9 0 07 Mar 2024
BloomGML: Graph Machine Learning through the Lens of Bilevel Optimization Amber Yijia Zheng Tong He Yixuan Qiu Minjie Wang David Wipf 99 2 0 07 Mar 2024
GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks Lisa Schneckenreiter Richard Freinschlag Florian Sestak Johannes Brandstetter Günter Klambauer Andreas Mayr 108 5 0 07 Mar 2024
In-n-Out: Calibrating Graph Neural Networks for Link Prediction E. Nascimento Diego Mesquita Samuel Kaski Amauri Souza UQCV 80 1 0 07 Mar 2024
On the Topology Awareness and Generalization Performance of Graph Neural Networks Junwei Su Chuan Wu AI4CE 74 0 0 07 Mar 2024
A Survey of Graph Neural Networks in Real world: Imbalance, Noise, Privacy and OOD Challenges Wei Ju Siyu Yi Yifan Wang Zhiping Xiao Zhengyan Mao ... Senzhang Wang Xinwang Liu Xiao Luo Philip S. Yu Ming Zhang AI4CE 134 39 0 07 Mar 2024
Almost Surely Asymptotically Constant Graph Neural Networks Sam Adam-Day Michael Benedikt .Ismail .Ilkan Ceylan Ben Finkelshtein GNN 108 3 0 06 Mar 2024
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks Christoforos Brozos Jan G. Rittig Sandip Bhattacharya Elie Akanny Christina Kohlmann Alexander Mitsos 92 4 0 06 Mar 2024
Multi-Scale Subgraph Contrastive Learning Yanbei Liu Yu Zhao Xiao Wang Lei Geng Zhitao Xiao 68 13 0 05 Mar 2024
Mitigating Label Noise on Graph via Topological Sample Selection Yuhao Wu Jiangchao Yao Xiaobo Xia Jun-chen Yu Ruxing Wang Bo Han Tongliang Liu NoLa 111 2 0 04 Mar 2024
On Diffusion Process in SE(3)-invariant Space Zihan Zhou Ruiying Liu Jiachen Zheng Xiaoxue Wang Tianshu Yu DiffM 82 1 0 03 Mar 2024
Collective Certified Robustness against Graph Injection Attacks Y. Lai Bailin Pan Kaihuang Chen Yancheng Yuan Kai Zhou AAML 88 2 0 03 Mar 2024
COOL: A Conjoint Perspective on Spatio-Temporal Graph Neural Network for Traffic Forecasting Wei Ju Yusheng Zhao Yifang Qin Siyu Yi Jingyang Yuan Zhiping Xiao Xiao Luo Xiting Yan Ming Zhang 92 28 0 02 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 168 25 0 01 Mar 2024
Evolving to the Future: Unseen Event Adaptive Fake News Detection on Social Media Jiajun Zhang Zhixun Li Qiang Liu Shu Wu Liang Wang 63 1 0 29 Feb 2024
Loss-aware Curriculum Learning for Heterogeneous Graph Neural Networks Zhen Hao Wong Hansi Yang Xiaoyi Fu Quanming Yao 44 1 0 29 Feb 2024
GNSS Positioning using Cost Function Regulated Multilateration and Graph Neural Networks Amir Jalalirad Davide Belli Bence Major Songwon Jee Himanshu Shah Will Morrison 58 1 0 28 Feb 2024
$ROG$_{PL}$: Robust Open-Set Graph Learning via Region-Based Prototype Learning$ ROG $_{PL}$ : Robust Open-Set Graph Learning via Region-Based Prototype Learning Qin Zhang Xiaowei Li Jiexin Lu Liping Qiu Shirui Pan Xiaojun Chen Junyang Chen 93 1 0 28 Feb 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations Raúl P. Peláez Guillem Simeon Raimondas Galvelis Antonio Mirarchi Peter K. Eastman Stefan Doerr Philipp Thölke T. Markland Gianni De Fabritiis AI4CE 99 16 0 27 Feb 2024
A Neural-Evolutionary Algorithm for Autonomous Transit Network Design Andrew Holliday Gregory Dudek 93 0 0 27 Feb 2024
Geometric Deep Learning for Computer-Aided Design: A Survey Negar Heidari Alexandros Iosifidis AI4CE 3DPC 3DV 136 5 0 27 Feb 2024
Graph Learning with Distributional Edge Layouts Xinjian Zhao Chaolong Ying Tianshu Yu 71 1 0 26 Feb 2024
Boosting Graph Pooling with Persistent Homology Chaolong Ying Xinjian Zhao Tianshu Yu GNN AI4CE 73 6 0 26 Feb 2024
A VAE-based Framework for Learning Multi-Level Neural Granger-Causal Connectivity Jiahe Lin Huitian Lei G. Michailidis CML 113 0 0 25 Feb 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 80 0 0 24 Feb 2024
Overcoming Pitfalls in Graph Contrastive Learning Evaluation: Toward Comprehensive Benchmarks Qian Ma Hongliang Chi Hengrui Zhang Kay Liu Zhiwei Zhang Lu Cheng Suhang Wang Philip S. Yu Yao Ma 82 3 0 24 Feb 2024
G-RepsNet: A Fast and General Construction of Equivariant Networks for Arbitrary Matrix Groups Sourya Basu Suhas Lohit Matthew Brand 70 0 0 23 Feb 2024
Position: Categorical Deep Learning is an Algebraic Theory of All Architectures Bruno Gavranovic Paul Lessard Andrew Dudzik Tamara von Glehn J. G. Araújo Petar Velickovic 90 8 0 23 Feb 2024
Smoothed Graph Contrastive Learning via Seamless Proximity Integration M. Behmanesh M. Ovsjanikov 117 0 0 23 Feb 2024