Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
A Survey of Large Language Models on Generative Graph Analytics: Query, Learning, and Applications Wenbo Shang Xin Huang 36 9 0 23 Apr 2024
FedTAD: Topology-aware Data-free Knowledge Distillation for Subgraph Federated Learning Yinlin Zhu Xunkai Li Zhengyu Wu Di Wu Miao Hu Ronghua Li FedML 31 6 0 22 Apr 2024
CKGConv: General Graph Convolution with Continuous Kernels Liheng Ma Soumyasundar Pal Yitian Zhang Jiaming Zhou Yingxue Zhang Mark Coates 42 4 0 21 Apr 2024
Graph Convolutional Network For Semi-supervised Node Classification With Subgraph Sketching Zibin Huang Jun Xian GNN 47 0 0 19 Apr 2024
GraphER: A Structure-aware Text-to-Graph Model for Entity and Relation Extraction Urchade Zaratiana Nadi Tomeh Niama El Khbir Pierre Holat Thierry Charnois 38 1 0 18 Apr 2024
Improving the interpretability of GNN predictions through conformal-based graph sparsification Pablo Sánchez-Martín Kinaan Aamir Khan Isabel Valera 29 3 0 18 Apr 2024
Learning to Solve the Constrained Most Probable Explanation Task in Probabilistic Graphical Models Shivvrat Arya Tahrima Rahman Vibhav Gogate TPM 44 2 0 17 Apr 2024
On the Scalability of GNNs for Molecular Graphs Maciej Sypetkowski Frederik Wenkel Farimah Poursafaei Nia Dickson Karush Suri Philip Fradkin Dominique Beaini GNN AI4CE 47 14 0 17 Apr 2024
CORE: Data Augmentation for Link Prediction via Information Bottleneck Kaiwen Dong Zhichun Guo Nitesh Chawla 29 0 0 17 Apr 2024
You do not have to train Graph Neural Networks at all on text-attributed graphs Kaiwen Dong Zhichun Guo Nitesh Chawla 39 1 0 17 Apr 2024
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials Juno Nam Rafael Gómez-Bombarelli AI4CE 45 4 0 16 Apr 2024
AGHINT: Attribute-Guided Representation Learning on Heterogeneous Information Networks with Transformer Jinhui Yuan Shan Lu Peibo Duan Jieyue He 43 1 0 16 Apr 2024
Rethinking the Graph Polynomial Filter via Positive and Negative Coupling Analysis Haodong Wen Bodong Du Ruixun Liu Deyu Meng Xiangyong Cao 47 0 0 16 Apr 2024
Solving the Tree Containment Problem Using Graph Neural Networks A. Dushatskiy Esther Julien Leen Stougie L. Iersel 42 0 0 15 Apr 2024
Neighbour-level Message Interaction Encoding for Improved Representation Learning on Graphs Haimin Zhang Min Xu GNN 38 0 0 15 Apr 2024
RandAlign: A Parameter-Free Method for Regularizing Graph Convolutional Networks Haimin Zhang Min Xu 52 2 0 15 Apr 2024
Enhancing Code Vulnerability Detection via Vulnerability-Preserving Data Augmentation Shangqing Liu Wei Ma Jian-Xun Wang Xiaofei Xie Rui-Lin Feng Yang Liu AAML 29 6 0 15 Apr 2024
Clothes-Changing Person Re-Identification with Feasibility-Aware Intermediary Matching Jiahe Zhao Ruibing Hou Hong Chang Xinqian Gu Bingpeng Ma Shiguang Shan Xilin Chen 40 1 0 15 Apr 2024
HGFF: A Deep Reinforcement Learning Framework for Lifetime Maximization in Wireless Sensor Networks Xiaoxu Han Xin Mu Jinghui Zhong 32 0 0 11 Apr 2024
VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification Florian Sestak Lisa Schneckenreiter Johannes Brandstetter Sepp Hochreiter Andreas Mayr Günter Klambauer 46 8 0 10 Apr 2024
Graph Reinforcement Learning for Combinatorial Optimization: A Survey and Unifying Perspective Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi AI4CE 53 6 0 09 Apr 2024
PGTNet: A Process Graph Transformer Network for Remaining Time Prediction of Business Process Instances Keyvan Amiri Elyasi Han van der Aa Heiner Stuckenschmidt AI4TS 43 3 0 09 Apr 2024
Message Passing Variational Autoregressive Network for Solving Intractable Ising Models Qunlong Ma Zhi Ma Jinlong Xu Hairui Zhang Ming Gao 32 5 0 09 Apr 2024
Graph Vertex Embeddings: Distance, Regularization and Community Detection Radoslaw Nowak Adam Malkowski Daniel Cie'slak Piotr Sokól Pawel Wawrzyñski 28 0 0 09 Apr 2024
Object Dynamics Modeling with Hierarchical Point Cloud-based Representations Chanho Kim Fuxin Li AI4CE 3DPC 59 0 0 09 Apr 2024
Learning Heuristics for Transit Network Design and Improvement with Deep Reinforcement Learning Andrew Holliday A. El-geneidy Gregory Dudek 32 0 0 08 Apr 2024
CSA-Trans: Code Structure Aware Transformer for AST Saeyoon Oh Shin Yoo 44 1 0 07 Apr 2024
Spectral Graph Pruning Against Over-Squashing and Over-Smoothing Adarsh Jamadandi Celia Rubio-Madrigal R. Burkholz 50 2 0 06 Apr 2024
Spectral GNN via Two-dimensional (2-D) Graph Convolution Guoming Li Jian Yang Shangsong Liang Dongsheng Luo GNN 44 3 0 06 Apr 2024
Generalization Bounds for Message Passing Networks on Mixture of Graphons Sohir Maskey Gitta Kutyniok Ron Levie 59 6 0 04 Apr 2024
GeoT: Tensor Centric Library for Graph Neural Network via Efficient Segment Reduction on GPU Zhongming Yu Genghan Zhang Hanxian Huang Xin Chen Jishen Zhao GNN 29 0 0 03 Apr 2024
Virtual Sensor for Real-Time Bearing Load Prediction Using Heterogeneous Temporal Graph Neural Networks Mengjie Zhao C. Taal Stephan Baggerohr Olga Fink 32 4 0 02 Apr 2024
A Survey on Hypergraph Neural Networks: An In-Depth and Step-By-Step Guide Sunwoo Kim Soo Yong Lee Yue Gao Alessia Antelmi Mirko Polato Kijung Shin GNN AI4TS 33 20 0 01 Apr 2024
PyTorch Frame: A Modular Framework for Multi-Modal Tabular Learning Weihua Hu Yiwen Yuan Zecheng Zhang Akihiro Nitta Kaidi Cao Vid Kocijan J. Leskovec Matthias Fey LMTD 47 11 0 31 Mar 2024
DE-HNN: An effective neural model for Circuit Netlist representation Zhishang Luo Truong-Son Hy Puoya Tabaghi Donghyeon Koh Michael Defferrard Elahe Rezaei Ryan Carey William Rhett Davis Rajeev Jain Yusu Wang 29 5 0 30 Mar 2024
Graph Neural Aggregation-diffusion with Metastability Kaiyuan Cui Xinyan Wang Zicheng Zhang Weichen Zhao 41 2 0 29 Mar 2024
Molecular Generative Adversarial Network with Multi-Property Optimization Huidong Tang Chen Li Sayaka Kamei Yoshihiro Yamanishi Yasuhiko Morimoto 45 0 0 29 Mar 2024
How Does Message Passing Improve Collaborative Filtering? Mingxuan Ju William Shiao Zhichun Guo Yanfang Ye Yozen Liu Neil Shah Tong Zhao 47 4 0 27 Mar 2024
GeNet: A Graph Neural Network-based Anti-noise Task-Oriented Semantic Communication Paradigm Chunhang Zheng Kechao Cai 25 0 0 27 Mar 2024
Manufacturing Service Capability Prediction with Graph Neural Networks Yunqing Li Xiaorui Liu B. Starly 32 5 0 25 Mar 2024
A Unified CPU-GPU Protocol for GNN Training Yi-Chien Lin Gangda Deng Viktor Prasanna GNN 3DH 34 2 0 25 Mar 2024
Advancing Extrapolative Predictions of Material Properties through Learning to Learn Kohei Noda Araki Wakiuchi Yoshihiro Hayashi Ryo Yoshida AI4CE 45 0 0 25 Mar 2024
LSTTN: A Long-Short Term Transformer-based Spatio-temporal Neural Network for Traffic Flow Forecasting Qinyao Luo Silu He Xing Han Yuhan Wang Haifeng Li AI4TS 51 45 0 25 Mar 2024
ChebMixer: Efficient Graph Representation Learning with MLP Mixer Xiaoyan Kui Haonan Yan Qinsong Li Liming Chen Beiji Zou 38 0 0 25 Mar 2024
IS-Fusion: Instance-Scene Collaborative Fusion for Multimodal 3D Object Detection Junbo Yin Jianbing Shen Runnan Chen Wei Li Ruigang Yang Pascal Frossard Wenguan Wang 3DPC 36 31 0 22 Mar 2024
GTAGCN: Generalized Topology Adaptive Graph Convolutional Networks Sukhdeep Singh Anuj Sharma Vinod Kumar Chauhan 36 0 0 22 Mar 2024
NaNa and MiGu: Semantic Data Augmentation Techniques to Enhance Protein Classification in Graph Neural Networks Yi-Shan Lan Pin-Yu Chen Tsung-Yi Ho 37 0 0 21 Mar 2024
Knowledge-Enhanced Recommendation with User-Centric Subgraph Network Guangyi Liu Quanming Yao Yongqi Zhang Lei Chen 24 2 0 21 Mar 2024
Weisfeiler and Leman Go Loopy: A New Hierarchy for Graph Representational Learning Raffaele Paolino Sohir Maskey Pascal Welke Gitta Kutyniok 35 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 30 2 0 20 Mar 2024