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The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this choice and there is a need for theory. The current state-of-the…

Quantitative Methods · Quantitative Biology 2022-04-05 Zhiheng Li , Geemi P. Wellawatte , Maghesree Chakraborty , Heta A. Gandhi , Chenliang Xu , Andrew D. White

Graph signal processing (GSP) is a key tool for satisfying the growing demand for information processing over networks. However, the success of GSP in downstream learning and inference tasks is heavily dependent on the prior identification…

Signal Processing · Electrical Eng. & Systems 2021-03-29 Seyed Saman Saboksayr , Gonzalo Mateos , Mujdat Cetin

Can neural networks learn to compare graphs without feature engineering? In this paper, we show that it is possible to learn representations for graph similarity with neither domain knowledge nor supervision (i.e.\ feature engineering or…

Machine Learning · Computer Science 2019-04-23 Rami Al-Rfou , Dustin Zelle , Bryan Perozzi

Graph representation learning aims to encode all nodes of a graph into low-dimensional vectors that will serve as input of many compute vision tasks. However, most existing algorithms ignore the existence of inherent data distribution and…

Machine Learning · Computer Science 2020-08-04 Shuai Zheng , Zhenfeng Zhu , Xingxing Zhang , Zhizhe Liu , Jian Cheng , Yao Zhao

Deep Learning (DL) has developed to become a corner-stone in many everyday applications that we are now relying on. However, making sure that the DL model uses the underlying hardware efficiently takes a lot of effort. Knowledge about…

Performance · Computer Science 2023-03-22 Karthick Panner Selvam , Mats Brorsson

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Machine Learning · Computer Science 2020-10-27 Tuomas P. Oikarinen , Daniel C. Hannah , Sohrob Kazerounian

Dynamic Graph Neural Network (DGNN) has shown a strong capability of learning dynamic graphs by exploiting both spatial and temporal features. Although DGNN has recently received considerable attention by AI community and various DGNN…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-09-08 Fahao Chen , Peng Li , Celimuge Wu

Most Graph Neural Networks (GNNs) predict the labels of unseen graphs by learning the correlation between the input graphs and labels. However, by presenting a graph classification investigation on the training graphs with severe bias,…

Machine Learning · Computer Science 2022-09-29 Shaohua Fan , Xiao Wang , Yanhu Mo , Chuan Shi , Jian Tang

Graph data in real-world scenarios undergo rapid and frequent changes, making it challenging for existing graph models to effectively handle the continuous influx of new data and accommodate data withdrawal requests. The approach to…

Machine Learning · Computer Science 2025-08-26 Jiaxing Miao , Liang Hu , Qi Zhang , Longbing Cao

Continual Graph Learning (CGL), which aims to accommodate new tasks over evolving graph data without forgetting prior knowledge, is garnering significant research interest. Mainstream solutions adopt the memory replay-based idea, ie,…

Machine Learning · Computer Science 2025-02-11 Qi Wang , Tianfei Zhou , Ye Yuan , Rui Mao

Graph Convolutional Neural Networks (GCNNs) extend classical CNNs to graph data domain, such as brain networks, social networks and 3D point clouds. It is critical to identify an appropriate graph for the subsequent graph convolution.…

Machine Learning · Computer Science 2019-09-12 Jiaxiang Tang , Wei Hu , Xiang Gao , Zongming Guo

Convolutional neural networks (CNNs) have achieved great success on grid-like data such as images, but face tremendous challenges in learning from more generic data such as graphs. In CNNs, the trainable local filters enable the automatic…

Machine Learning · Computer Science 2018-09-05 Hongyang Gao , Zhengyang Wang , Shuiwang Ji

Existing defects in software components is unavoidable and leads to not only a waste of time and money but also many serious consequences. To build predictive models, previous studies focus on manually extracting features or using tree…

Software Engineering · Computer Science 2018-02-15 Anh Viet Phan , Minh Le Nguyen , Lam Thu Bui

The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Machine Learning · Computer Science 2023-03-02 Daniel Glickman , Eran Yahav

Recent advances in deep learning methods have enabled researchers to develop and apply algorithms for the analysis and modeling of complex networks. These advances have sparked a surge of interest at the interface between network science…

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Machine Learning · Computer Science 2024-06-24 Max Wasserman , Gonzalo Mateos

Many real-world problems can be represented as graph-based learning problems. In this paper, we propose a novel framework for learning spatial and attentional convolution neural networks on arbitrary graphs. Different from previous…

Machine Learning · Computer Science 2019-02-26 Hao Peng , Jianxin Li , Qiran Gong , Senzhang Wang , Yuanxing Ning , Philip S. Yu

Graph neural networks (GNNs) are naturally distributed architectures for learning representations from network data. This renders them suitable candidates for decentralized tasks. In these scenarios, the underlying graph often changes with…

Machine Learning · Computer Science 2022-08-31 Zhan Gao , Fernando Gama , Alejandro Ribeiro

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…

Machine Learning · Computer Science 2024-03-12 Yazheng Liu , Xi Zhang , Sihong Xie

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters,…

Machine Learning · Computer Science 2023-03-03 Ali Taghibakhshi , Nicolas Nytko , Tareq Uz Zaman , Scott MacLachlan , Luke Olson , Matthew West
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