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Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…

Machine Learning · Computer Science 2022-06-20 Wujie Wang , Minkai Xu , Chen Cai , Benjamin Kurt Miller , Tess Smidt , Yusu Wang , Jian Tang , Rafael Gómez-Bombarelli

We develop coarse-graining schemes for stochastic many-particle microscopic models with competing short- and long-range interactions on a d-dimensional lattice. We focus on the coarse-graining of equilibrium Gibbs states and using cluster…

Numerical Analysis · Mathematics 2010-03-09 M. A. Katsoulakis , P. Plechac , L. Rey-Bellet , D. K. Tsagkarogiannis

In the graph signal processing (GSP) literature, it has been shown that signal-dependent graph Laplacian regularizer (GLR) can efficiently promote piecewise constant (PWC) signal reconstruction for various image restoration tasks. However,…

Image and Video Processing · Electrical Eng. & Systems 2021-06-21 Fei Chen , Gene Cheung , Xue Zhang

With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in…

Machine Learning · Computer Science 2025-11-11 Anuj Kumar Sirohi , Subhanu Halder , Kabir Kumar , Sandeep Kumar

We propose, and illustrate via a neural network example, two different approaches to coarse-graining large heterogeneous networks. Both approaches are inspired from, and use tools developed in, methods for uncertainty quantification in…

Adaptation and Self-Organizing Systems · Physics 2016-11-03 Minseok Choi , Tom Bertalan , Carlo R. Laing , Ioannis G. Kevrekidis

Large sparse linear systems of equations are ubiquitous in science and engineering, such as those arising from discretizations of partial differential equations. Algebraic multigrid (AMG) methods are one of the most common methods of…

Machine Learning · Computer Science 2022-01-05 Ali Taghibakhshi , Scott MacLachlan , Luke Olson , Matthew West

Systems with lattice geometry can be renormalized exploiting their coordinates in metric space, which naturally define the coarse-grained nodes. By contrast, complex networks defy the usual techniques, due to their small-world character and…

Physics and Society · Physics 2023-11-07 Elena Garuccio , Margherita Lalli , Diego Garlaschelli

The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained…

Quantum Physics · Physics 2013-05-23 Iztok Pizorn , Frank Verstraete

Joint network topology inference represents a canonical problem of jointly learning multiple graph Laplacian matrices from heterogeneous graph signals. In such a problem, a widely employed assumption is that of a simple common component…

Statistics Theory · Mathematics 2021-07-09 Yanli Yuan , De Wen Soh , Xiao Yang , Kun Guo , Tony Q. S. Quek

Network analysis is rapidly becoming a standard tool for studying functional magnetic resonance imaging (fMRI) data. In this framework, different brain areas are mapped to the nodes of a network, whose links depict functional dependencies…

Neurons and Cognition · Quantitative Biology 2017-05-30 Rainer Kujala , Enrico Glerean , Raj Kumar Pan , Iiro P. Jääskeläinen , Mikko Sams , Jari Saramäki

Real-world complex systems exhibit intricate interconnections and dependencies, especially social networks, technological infrastructures, and communication networks. These networks are prone to disconnection due to random failures or…

Social and Information Networks · Computer Science 2025-05-23 Rajesh Kumar , Suchi Kumari , Anubhav Mishra

We present multiscale graph-based reduction algorithms for upscaling heterogeneous and anisotropic diffusion problems. The proposed coarsening approaches begin by constructing a partitioning of the computational domain into a set of…

Numerical Analysis · Mathematics 2025-10-14 Maria Vasilyeva , James Brannick , Ben S. Southworth

Graph Neural Networks (GNNs) have demonstrated significant achievements in processing graph data, yet scalability remains a substantial challenge. To address this, numerous graph coarsening methods have been developed. However, most…

Machine Learning · Computer Science 2024-12-19 Shuyin Xia , Xinjun Ma , Zhiyuan Liu , Cheng Liu , Sen Zhao , Guoyin Wang

In the context of real-space renormalization group methods, we propose a novel scheme for quantum systems defined on a D-dimensional lattice. It is based on a coarse-graining transformation that attempts to reduce the amount of entanglement…

Strongly Correlated Electrons · Physics 2015-06-25 Guifre Vidal

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Soft Condensed Matter · Physics 2025-07-23 Soumya Mondal , Subhanu Halder , Debarchan Basu , Sandeep Kumar , Tarak Karmakar

In the (special) smoothing spline problem one considers a variational problem with a quadratic data fidelity penalty and Laplacian regularisation. Higher order regularity can be obtained via replacing the Laplacian regulariser with a…

Machine Learning · Statistics 2022-09-07 Nicolás García Trillos , Ryan Murray , Matthew Thorpe

Graphs arising in statistical problems, signal processing, large networks, combinatorial optimization, and data analysis are often dense, which causes both computational and storage bottlenecks. One way of \textit{sparsifying} a…

Numerical Analysis · Mathematics 2023-04-27 Neophytos Charalambides , Alfred O. Hero

Tensor renormalization group (TRG) constitutes an important methodology for accurate simulations of strongly correlated lattice models. Facilitated by the automatic differentiation technique widely used in deep learning, we propose a…

Strongly Correlated Electrons · Physics 2020-07-07 Bin-Bin Chen , Yuan Gao , Yi-Bin Guo , Yuzhi Liu , Hui-Hai Zhao , Hai-Jun Liao , Lei Wang , Tao Xiang , Wei Li , Z. Y. Xie

We develop a multiscale approach to estimate high-dimensional probability distributions from a dataset of physical fields or configurations observed in experiments or simulations. In this way we can estimate energy functions (or…

Statistical Mechanics · Physics 2024-12-24 Tanguy Marchand , Misaki Ozawa , Giulio Biroli , Stéphane Mallat

With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in…

Machine Learning · Computer Science 2024-10-01 Anuj Kumar Sirohi , Subhanu Halder , Kabir Kumar , Sandeep Kumar
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