Related papers: Grand-Canonical Adaptive Resolution Centroid Molec…

Fully realizing the potential of multigrid solvers often requires custom algorithms for a given application model, discretizations and even regimes of interest, despite considerable effort from the applied math community to develop fully…

In the field of 3D dynamic scene reconstruction, how to balance model convergence rate and rendering quality has long been a critical challenge that urgently needs to be addressed, particularly in high-precision modeling of scenes with…

Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…

We study COMP-AMS, a distributed optimization framework based on gradient averaging and adaptive AMSGrad algorithm. Gradient compression with error feedback is applied to reduce the communication cost in the gradient transmission process.…

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…

The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…

We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…

In Computational Fluid Dynamics (CFD), coarse mesh simulations offer computational efficiency but often lack precision. Applying conventional super-resolution to these simulations poses a significant challenge due to the fundamental…

High-fidelity computational fluid dynamics (CFD) simulations for design space explorations can be exceedingly expensive due to the cost associated with resolving the finer scales. This computational cost/accuracy trade-off is a major…

The chorioallantoic membrane (CAM) model is a widely used in vivo platform for studying angiogenesis, especially in relation to tumor growth, drug delivery, and vascular biology.Since the topology and morphology of developing blood vessels…

Compressed sensing (CS) is an emerging paradigm for acquisition of compressed representations of a sparse signal. Its low complexity is appealing for resource-constrained scenarios like sensor networks. However, such scenarios are often…

Diffusion models have gained significant popularity in the field of image-to-image translation. Previous efforts applying diffusion models to image super-resolution (SR) have demonstrated that iteratively refining pure Gaussian noise using…

We have developed a new, very efficient numerical scheme to solve the CR diffusion convection equation that can be applied to the study of the nonlinear time evolution of CR modified shocks for arbitrary spatial diffusion properties. The…

The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…

Adaptive gradient methods including Adam, AdaGrad, and their variants have been very successful for training deep learning models, such as neural networks. Meanwhile, given the need for distributed computing, distributed optimization…

Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…

In this paper, we consider the quasi-gas-dynamic (QGD) model in a multiscale environment. The model equations can be regarded as a hyperbolic regularization and are derived from kinetic equations. So far, the research on QGD models has been…

Mass-conserving reaction-diffusion (MCRD) systems are widely used to model phase separation and pattern formation in cell polarity, biomolecular condensates, and ecological systems. Numerical simulations and formal asymptotic analysis…

When addressing the thermodynamics of finite-sized systems, one must specify whether one wants to fix conserved charges to a sharp value or whether one is content to fix their thermodynamic average. In other words, contrary to the…

We assess the suitability of a recent high-resolution central scheme developed by Kurganov & Tadmor (2000) for the solution of the relativistic hydrodynamics equations. The novelty of this approach relies on the absence of Riemann solvers…