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Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Biomolecules · Quantitative Biology 2023-10-10 Apakorn Kengkanna , Masahito Ohue

Over the last few years, network science has proved to be useful in modeling a variety of complex systems, composed of a large number of interconnected units. The intricate pattern of interactions often allows the system to achieve complex…

Physics and Society · Physics 2024-05-30 Jean-François de Kemmeter , Timoteo Carletti

We study the problem of graph structure identification, i.e., of recovering the graph of dependencies among time series. We model these time series data as components of the state of linear stochastic networked dynamical systems. We assume…

Machine Learning · Computer Science 2023-06-29 Sérgio Machado , Anirudh Sridhar , Paulo Gil , Jorge Henriques , José M. F. Moura , Augusto Santos

Geometric deep learning provides a principled and versatile manner for the integration of imaging and non-imaging modalities in the medical domain. Graph Convolutional Networks (GCNs) in particular have been explored on a wide variety of…

The central nervous system is composed of many individual units -- from cells to areas -- that are connected with one another in a complex pattern of functional interactions that supports perception, action, and cognition. One natural and…

Neurons and Cognition · Quantitative Biology 2017-04-03 Ann E. Sizemore , Danielle S. Bassett

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Machine Learning · Computer Science 2021-10-07 Jie Zhou , Ganqu Cui , Shengding Hu , Zhengyan Zhang , Cheng Yang , Zhiyuan Liu , Lifeng Wang , Changcheng Li , Maosong Sun

Graph convolutional networks (GCNs) are a widely used method for graph representation learning. We investigate the power of GCNs, as a function of their number of layers, to distinguish between different random graph models on the basis of…

Machine Learning · Statistics 2020-02-14 Abram Magner , Mayank Baranwal , Alfred O. Hero

Devising and analyzing learning models for spatiotemporal network data is of importance for tasks including forecasting, anomaly detection, and multi-agent coordination, among others. Graph Convolutional Neural Networks (GCNNs) are an…

Machine Learning · Computer Science 2022-07-01 Mohammad Sabbaqi , Elvin Isufi

The Population-Based Structural Health Monitoring (PBSHM) paradigm has recently emerged as a promising approach to enhance data-driven assessment of engineering structures by facilitating transfer learning between structures with some…

Computational Engineering, Finance, and Science · Computer Science 2025-09-17 Xudong Jian , Yutong Xia , Gregory Duthé , Kiran Bacsa , Wei Liu , Eleni Chatzi

We define a novel type of ensemble Graph Convolutional Network (GCN) model. Using optimized linear projection operators to map between spatial scales of graph, this ensemble model learns to aggregate information from each scale for its…

Machine Learning · Computer Science 2020-04-08 C. B. Scott , Eric Mjolsness

Noninvasive medical neuroimaging has yielded many discoveries about the brain connectivity. Several substantial techniques mapping morphological, structural and functional brain connectivities were developed to create a comprehensive road…

Machine Learning · Computer Science 2022-09-30 Alaa Bessadok , Mohamed Ali Mahjoub , Islem Rekik

Graph Neural Networks (GNN) are reshaping our understanding of biomedicine and diseases by revealing the deep connections among genes and cells. As both algorithmic and biomedical technologies have advanced significantly, we're entering a…

Machine Learning · Computer Science 2023-10-17 Konstantinos Lazaros , Dimitris E. Koumadorakis , Panagiotis Vlamos , Aristidis G. Vrahatis

Data-driven modeling of collective dynamics is a challenging problem because emergent phenomena in multi-agent systems are often shaped by long-range interactions among individuals. For example, in bird flocks and fish schools, long-range…

Fluid Dynamics · Physics 2025-01-03 Alec J. Linot , Haotian Hang , Eva Kanso , Kunihiko Taira

Learning the embeddings for urban regions from human mobility data can reveal the functionality of regions, and then enables the correlated but distinct tasks such as crime prediction. Human mobility data contains rich but abundant…

Artificial Intelligence · Computer Science 2022-05-10 Shangbin Wu , Xu Yan , Xiaoliang Fan , Shirui Pan , Shichao Zhu , Chuanpan Zheng , Ming Cheng , Cheng Wang

Learning distributions of graphs can be used for automatic drug discovery, molecular design, complex network analysis, and much more. We present an improved framework for learning generative models of graphs based on the idea of deep state…

Machine Learning · Computer Science 2021-12-07 Julian Stier , Michael Granitzer

Graph Nerual Networks (GNNs) are effective models in graph embedding. It extracts shallow features and neighborhood information by aggregating neighbor information to learn the embedding representation of different nodes. However, the local…

Social and Information Networks · Computer Science 2023-12-14 Kejia Zhang

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Machine Learning · Computer Science 2018-11-19 Nicolò Navarin , Dinh V. Tran , Alessandro Sperduti

Cellular force transmission across a hierarchy of molecular switchers is central to mechanobiological responses. However, current cellular force microscopies suffer from low throughput and resolution. Here we introduce and train a…

Biological Physics · Physics 2023-04-21 Changhao Li , Luyi Feng , Yang Jeong Park , Jian Yang , Ju Li , Sulin Zhang

Forecasting future stock trends remains challenging for academia and industry due to stochastic inter-stock dynamics and hierarchical intra-stock dynamics influencing stock prices. In recent years, graph neural networks have achieved…

Machine Learning · Computer Science 2024-03-05 Zinuo You , Zijian Shi , Hongbo Bo , John Cartlidge , Li Zhang , Yan Ge

Graph neural networks are increasingly applied to multimodal medical diagnosis for their inherent relational modeling capabilities. However, their efficacy is often compromised by the prevailing reliance on a single, static graph built from…

Computer Vision and Pattern Recognition · Computer Science 2025-12-24 Ziwei Qin , Xuhui Song , Deqing Huang , Na Qin , Jun Li