Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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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 48 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 37 0 0 19 Mar 2024
Contextualized Messages Boost Graph Representations Brian Godwin Lim Galvin Brice Lim Renzo Roel Tan Kazushi Ikeda AI4CE 72 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 51 30 0 18 Mar 2024
Circular Belief Propagation for Approximate Probabilistic Inference Vincent Bouttier R. Jardri S. Denéve 40 0 0 17 Mar 2024
Graph Unitary Message Passing Haiquan Qiu Yatao Bian Quanming Yao 42 2 0 17 Mar 2024
Neural Markov Random Field for Stereo Matching Tongfan Guan Chen Wang Yunchun Liu 3DV 21 22 0 17 Mar 2024
Edge Private Graph Neural Networks with Singular Value Perturbation Tingting Tang Yue Niu A. Avestimehr Murali Annavaram AAML 29 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 45 12 0 14 Mar 2024
COSTREAM: Learned Cost Models for Operator Placement in Edge-Cloud Environments Roman Heinrich Carsten Binnig Harald Kornmayer Manisha Luthra 31 4 0 13 Mar 2024
Fast Inference of Removal-Based Node Influence Weikai Li Zhiping Xiao Xiao Luo Yizhou Sun AAML 33 1 0 13 Mar 2024
Graph Data Condensation via Self-expressive Graph Structure Reconstruction Zhanyu Liu Chaolv Zeng Guanjie Zheng DD 64 11 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 41 5 0 11 Mar 2024
Are Targeted Messages More Effective? Martin Grohe Eran Rosenbluth 32 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 42 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 40 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 37 1 0 10 Mar 2024
Local Vertex Colouring Graph Neural Networks Shouheng Li Dongwoo Kim Qing Wang 63 1 0 10 Mar 2024
Jet Discrimination with Quantum Complete Graph Neural Network Yi-An Chen Kai-Feng Chen GNN 31 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 45 8 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 59 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 51 5 0 07 Mar 2024
In-n-Out: Calibrating Graph Neural Networks for Link Prediction E. Nascimento Diego Mesquita Samuel Kaski Amauri Souza UQCV 26 1 0 07 Mar 2024
On the Topology Awareness and Generalization Performance of Graph Neural Networks Junwei Su Chuan Wu AI4CE 32 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 43 36 0 07 Mar 2024
Almost Surely Asymptotically Constant Graph Neural Networks Sam Adam-Day Michael Benedikt .Ismail .Ilkan Ceylan Ben Finkelshtein GNN 71 2 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 37 4 0 06 Mar 2024
Multi-Scale Subgraph Contrastive Learning Yanbei Liu Yu Zhao Xiao Wang Lei Geng Zhitao Xiao 25 12 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 60 2 0 04 Mar 2024
On Diffusion Process in SE(3)-invariant Space Zihan Zhou Ruiying Liu Jiachen Zheng Xiaoxue Wang Tianshu Yu DiffM 39 1 0 03 Mar 2024
Collective Certified Robustness against Graph Injection Attacks Y. Lai Bailin Pan Kaihuang Chen Yancheng Yuan Kai Zhou AAML 48 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 38 23 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 49 22 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 40 1 0 29 Feb 2024
Loss-aware Curriculum Learning for Heterogeneous Graph Neural Networks Zhen Hao Wong Hansi Yang Xiaoyi Fu Quanming Yao 42 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 33 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 68 1 0 28 Feb 2024
Geometric Deep Learning for Computer-Aided Design: A Survey Negar Heidari Alexandros Iosifidis 3DPC 3DV AI4CE 49 4 0 27 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 39 12 0 27 Feb 2024
A Neural-Evolutionary Algorithm for Autonomous Transit Network Design Andrew Holliday Gregory Dudek 61 0 0 27 Feb 2024
Graph Learning with Distributional Edge Layouts Xinjian Zhao Chaolong Ying Tianshu Yu 33 1 0 26 Feb 2024
Boosting Graph Pooling with Persistent Homology Chaolong Ying Xinjian Zhao Tianshu Yu GNN AI4CE 49 5 0 26 Feb 2024
A VAE-based Framework for Learning Multi-Level Neural Granger-Causal Connectivity Jiahe Lin Huitian Lei G. Michailidis CML 36 0 0 25 Feb 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 49 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 49 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 47 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 45 8 0 23 Feb 2024
Smoothed Graph Contrastive Learning via Seamless Proximity Integration M. Behmanesh M. Ovsjanikov 34 0 0 23 Feb 2024
Understanding Oversmoothing in Diffusion-Based GNNs From the Perspective of Operator Semigroup Theory Weichen Zhao Chenguang Wang Xinyan Wang Congying Han Tiande Guo Tianshu Yu 49 0 0 23 Feb 2024
Graph Parsing Networks Yunchong Song Siyuan Huang Xinbing Wang Cheng Zhou Zhouhan Lin GNN 42 3 0 22 Feb 2024