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Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models is limited by the accuracy of the underlying force field,…

Chemical Physics · Physics 2025-11-10 Vojtech Kostal , Brennon L. Shanks , Pavel Jungwirth , Hector Martinez-Seara

A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy…

Materials Science · Physics 2018-03-07 Audun Skaugen , Luiza Angheluta , Jorge Viñals

Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…

Computational Physics · Physics 2025-07-25 Elyar Tourani , Brian J. Edwards , Bamin Khomami

Control barrier functions are widely used to synthesize safety-critical controls. However, the presence of Gaussian-type noise in dynamical systems can generate unbounded signals and potentially result in severe consequences. Although…

Systems and Control · Electrical Eng. & Systems 2023-12-21 Chuanzheng Wang , Yiming Meng , Jun Liu , Stephen Smith

We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated…

Computational Physics · Physics 2021-03-23 Yu Xie , Jonathan Vandermause , Lixin Sun , Andrea Cepellotti , Boris Kozinsky

Despite the ubiquity of fluid flows interacting with porous and elastic materials, we lack a validated non-empirical macroscale method for characterizing the flow over and through a poroelastic medium. We propose a computational tool to…

Fluid Dynamics · Physics 2017-03-24 Uǧis Lācis , Giuseppe Antonio Zampogna , Shervin Bagheri

Plasticity modelling has long been based on phenomenological models based on ad-hoc assuption of constitutive relations, which are then fitted to limited data. Other work is based on the consideration of physical mechanisms which seek to…

Materials Science · Physics 2022-06-06 Stefan Hiemer , Haidong Fan , Michael Zaiser

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at…

Machine Learning · Computer Science 2023-06-06 Dongxia Wu , Ruijia Niu , Matteo Chinazzi , Yian Ma , Rose Yu

Bayesian optimization is proposed for automatic learning of optimal controller parameters from experimental data. A probabilistic description (a Gaussian process) is used to model the unknown function from controller parameters to a…

Systems and Control · Computer Science 2019-01-24 Matthias Neumann-Brosig , Alonso Marco , Dieter Schwarzmann , Sebastian Trimpe

Real-world robots are becoming increasingly complex and commonly act in poorly understood environments where it is extremely challenging to model or learn their true dynamics. Therefore, it might be desirable to take a task-specific…

Systems and Control · Computer Science 2017-09-25 Somil Bansal , Roberto Calandra , Ted Xiao , Sergey Levine , Claire J. Tomlin

A new model of crystal growth is presented that describes the phenomena on atomic length and diffusive time scales. The former incorporates elastic and plastic deformation in a natural manner, and the latter enables access to times scales…

Materials Science · Physics 2009-11-07 K. R. Elder , Mark Katakowski , Mikko Haataja , Martin Grant

A Bayesian data assimilation scheme is formulated for advection-dominated or hyperbolic evolutionary problems, and observations. The method is referred to as the dynamic likelihood filter because it exploits the model physics to dynamically…

Dynamical Systems · Mathematics 2017-04-26 Juan M. Restrepo

Recently, 3D Gaussian Splatting has emerged as a promising approach for modeling 3D scenes using mixtures of Gaussians. The predominant optimization method for these models relies on backpropagating gradients through a differentiable…

Computer Vision and Pattern Recognition · Computer Science 2025-09-24 Toon Van de Maele , Ozan Catal , Alexander Tschantz , Christopher L. Buckley , Tim Verbelen

Optimization of expensive computer models with the help of Gaussian process emulators in now commonplace. However, when several (competing) objectives are considered, choosing an appropriate sampling strategy remains an open question. We…

Optimization and Control · Mathematics 2013-10-03 Victor Picheny

Active learning methods for emulating complex computer models that rely on stationary Gaussian processes tend to produce design points that uniformly fill the entire experimental region, which can be wasteful for functions which vary only…

Methodology · Statistics 2025-07-16 Shangkun Wang , V. Roshan Joseph

Bayesian methods for learning Gaussian graphical models offer a principled framework for quantifying model uncertainty and incorporating prior knowledge. However, their scalability is constrained by the computational cost of jointly…

Methodology · Statistics 2025-08-28 Reza Mohammadi , Marit Schoonhoven , Lucas Vogels , S. Ilker Birbil

We suggest a scalar model for deformation and flow of an amorphous material such as a foam or an emulsion. To describe elastic, plastic and viscous behaviours, we use three scalar variables: elastic deformation, plastic deformation rate and…

Soft Condensed Matter · Physics 2009-11-11 Philippe Marmottant , François Graner

We give a bird's-eye view of the plastic deformation of crystals aimed at the statistical physics community, and a broad introduction into the statistical theories of forced rigid systems aimed at the plasticity community. Memory effects in…

A popular strategy for active learning is to specifically target a reduction in epistemic uncertainty, since aleatoric uncertainty is often considered as being intrinsic to the system of interest and therefore not reducible. Yet,…

Methodology · Statistics 2024-12-12 Jake Thomas , Jeremie Houssineau

Hydroclimatic processes are characterized by heterogeneous spatiotemporal correlation structures and marginal distributions that can be continuous, mixed-type, discrete or even binary. Simulating exactly such processes can greatly improve…

Methodology · Statistics 2017-07-24 Simon Michael Papalexiou