Related papers: Multidimensional Replica Exchange simulations for …
This paper presents a new code for performing multidimensional radiation hydrodynamic (RHD) simulations on parallel computers involving anisotropic radiation fields and nonequilibrium effects. The radiation evolution modules described here…
Reinforcement learning (RL) is highly suitable for devising control strategies in the context of dynamical systems. A prominent instance of such a dynamical system is the system of equations governing fluid dynamics. Recent research results…
Experiment directed simulation is a technique to minimally bias molecular dynamics simulations to match experimentally observed results. The method improves accuracy but does not address the sampling problem of molecular dynamics…
We propose a new method for the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the…
Alternating direction method of multiplier (ADMM) is a powerful method to solve decentralized convex optimization problems. In distributed settings, each node performs computation with its local data and the local results are exchanged…
In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations…
The computer revolution has been driven by a sustained increase of computational speed of approximately one order of magnitude (a factor of ten) every five years since about 1950. In natural sciences this has led to a continuous increase of…
Particle acceleration during magnetic reconnection is a long-standing topic in space, solar and astrophysical plasmas. Recent 3D particle-in-cell simulations of magnetic reconnection show that particles can leave flux ropes due to 3D…
Achieving high-quality High Dynamic Range (HDR) imaging on resource-constrained edge devices is a critical challenge in computer vision, as its performance directly impacts downstream tasks such as intelligent surveillance and autonomous…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a…
We considered a higher-dimensional extension for the replica-exchange Wang-Landau algorithm to perform a random walk in the energy and magnetization space of the two-dimensional Ising model. This hybrid scheme combines the advantages of…
Data augmentation is becoming essential for improving regression performance in critical applications including manufacturing, climate prediction, and finance. Existing techniques for data augmentation largely focus on classification tasks…
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…
Coupled problems with various combinations of multiple physics, scales, and domains are found in numerous areas of science and engineering. A key challenge in the formulation and implementation of corresponding coupled numerical models is…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
Towards the efficient simulation of near-term quantum devices using tensor network states, we introduce an improved real-space parallelizable matrix-product state (MPS) compression method. This method enables efficient compression of all…
We introduce relative and absolute position matching (RAPM), a diffusion distillation method resulting in high quality generation that can be trained efficiently on a single GPU. Recent diffusion distillation research has achieved excellent…
In this work, we explore the possibility of the Hall effect and ambipolar diffusion as a mechanism for fast reconnection. The reconnected flux of our resistive and resistive+Hall simulations replicates the GEM results. Furthermore, we…
Parallel implementation of numerical adaptive mesh refinement (AMR)strategies for solving 3D elastostatic contact mechanics problems is an essential step toward complex simulations that exceed current performance levels. This paper…