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In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced-order methods are demanded. Combining these…

Numerical Analysis · Mathematics 2023-02-08 Tina Mai , Siu Wun Cheung , Jun Sur Richard Park

Solving nonlinear partial differential equations (PDEs) using kernel methods offers a compelling alternative to traditional numerical solvers. However, the performance of these methods strongly depends on the choice of kernel. In this work,…

Machine Learning · Statistics 2026-05-12 Fatima-Zahrae El-Boukkouri , Josselin Garnier , Olivier Roustant

Multimodal learning aims to discover the relationship between multiple modalities. It has become an important research topic due to extensive multimodal applications such as cross-modal retrieval. This paper attempts to address the modality…

Machine Learning · Computer Science 2019-08-15 Guoli Song , Shuhui Wang , Qingming Huang , Qi Tian

Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…

Chemical Physics · Physics 2019-09-04 Feliks Nüske , Lorenzo Boninsegna , Cecilia Clementi

Probabilistic models for sequential data are the basis for a variety of applications concerned with processing timely ordered information. The predominant approach in this domain is given by recurrent neural networks, implementing either an…

Machine Learning · Statistics 2022-11-21 Ronny Hug , Stefan Becker , Wolfgang Hübner , Michael Arens , Jürgen Beyerer

Through one decade's development, the kernel-based regularization method (KRM) has become a complement to the classical maximum likelihood/prediction error method and an emerging new system identification paradigm. One recent example is its…

Systems and Control · Electrical Eng. & Systems 2024-10-29 Xiaozhu Fang , Tianshi Chen

We examine an analytic variational inference scheme for the Gaussian Process State Space Model (GPSSM) - a probabilistic model for system identification and time-series modelling. Our approach performs variational inference over both the…

Machine Learning · Statistics 2018-12-11 Alessandro Davide Ialongo , Mark van der Wilk , Carl Edward Rasmussen

As one of the most advanced variants in the correntropy family, the multi-kernel correntropy criterion demonstrates superior accuracy in handling non-Gaussian noise, particularly with multimodal distributions. However, current approaches…

Signal Processing · Electrical Eng. & Systems 2026-01-21 Duc Viet Nguyen , Haiquan Zhao , Jinhui Hu , Xiaoli Li

Coarse-grained (CG) molecular dynamics simulations extend the length and time scale of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (MLCG) has recently emerged as a promising…

Chemical Physics · Physics 2025-06-25 Leon Klein , Atharva Kelkar , Aleksander Durumeric , Yaoyi Chen , Frank Noé

We provide a survey of nonstationary surrogate models which utilize Gaussian processes (GPs) or variations thereof, including nonstationary kernel adaptations, partition and local GPs, and spatial warpings through deep Gaussian processes.…

Methodology · Statistics 2024-12-04 Annie S. Booth , Andrew Cooper , Robert B. Gramacy

A multiple objective simulation optimization algorithm named Multiple Objective Probabilistic Branch and Bound with Single Observation (MOPBnB(so)) is presented for approximating the Pareto optimal set and the associated efficient frontier…

Optimization and Control · Mathematics 2025-06-06 Hao Huang , Zelda B. Zabinsky

Gaussian processes (GPs) are ubiquitous tools for modeling and predicting continuous processes in physical and engineering sciences. This is partly due to the fact that one may employ a Gaussian process as an interpolator while facilitating…

Statistics Theory · Mathematics 2025-12-16 D. Andrew Brown , Peter Kiessler , John Nicholson

Multitask Gaussian processes (MTGP) are the Gaussian process (GP) framework's solution for multioutput regression problems in which the $T$ elements of the regressors cannot be considered conditionally independent given the observations.…

Machine Learning · Computer Science 2022-08-26 Óscar García-Hinde , Vanessa Gómez-Verdejo , Manel Martínez-Ramón

The state space (SS) representation of Gaussian processes (GP) has recently gained a lot of interest. The main reason is that it allows to compute GPs based inferences in O(n), where $n$ is the number of observations. This implementation…

Machine Learning · Computer Science 2016-01-08 Alessio Benavoli , Marco Zaffalon

Additive smooth models, such as Generalized additive models (GAMs) of location, scale, and shape (GAMLSS), are a popular choice for modeling experimental data. However, software available to fit such models is usually not tailored…

Methodology · Statistics 2025-06-17 Joshua Krause , Jelmer P. Borst , Jacolien van Rij

In this paper, we apply the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) to first solving a nonlinear poroelasticity problem. The arising system consists of a nonlinear pressure equation and a…

Numerical Analysis · Mathematics 2022-05-31 Shubin Fu , Eric Chung , Tina Mai

We propose NonStGM, a general nonparametric graphical modeling framework for studying dynamic associations among the components of a nonstationary multivariate time series. It builds on the framework of Gaussian Graphical Models (GGM) and…

Statistics Theory · Mathematics 2022-03-22 Sumanta Basu , Suhasini Subba Rao

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…

Chemical Physics · Physics 2018-01-17 Anton V. Sinitskiy , Gregory A. Voth

We present a model predictive control (MPC) framework to solve the constrained nonlinear output regulation problem. The main feature of the proposed framework is that the application does not require the solution to classical regulator…

Systems and Control · Electrical Eng. & Systems 2021-06-02 Johannes Köhler , Matthias A. Müller , Frank Allgöwer

Multi-task Gaussian process (MTGP) is a well-known non-parametric Bayesian model for learning correlated tasks effectively by transferring knowledge across tasks. But current MTGPs are usually limited to the multi-task scenario defined in…

Machine Learning · Statistics 2024-10-28 Haitao Liu , Kai Wu , Yew-Soon Ong , Chao Bian , Xiaomo Jiang , Xiaofang Wang