Related papers: Velocity Jumps for Molecular Dynamics
We present a pipeline for unbiased and robust multimodal registration of neuroimaging modalities with minimal pre-processing. While typical multimodal studies need to use multiple independent processing pipelines, with diverse options and…
We systematically develop beneficial and practical velocity measures for accurate and efficient statistical simulations of the Langevin equation with direct applications to computational statistical mechanics and molecular dynamics…
Vulcanian explosive eruption, which is a nonlinear and nonequilibrium abrupt dynamics of magma-gas mixture, is modeled by a two-component Lennard-Jones particle system. Molecular-dynamics simulation of a shock-tube experiment gives…
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
In this paper, we propose irreversible versions of the Metropolis Hastings (MH) and Metropolis adjusted Langevin algorithm (MALA) with a main focus on the latter. For the former, we show how one can simply switch between different proposal…
Emerging distributed applications recently boosted the development of decentralized machine learning, especially in IoT and edge computing fields. In real-world scenarios, the common problems of non-convexity and data heterogeneity result…
Group-level behaviour of particles undergoing a velocity jump process with hard-sphere interactions is investigated. We derive $N$-particle transport equations that include the possibility of collisions between particles and apply different…
Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via…
Novel methods are presented in this initial study for the fusion of GPU kernels in the artificial compressibility method (ACM), using tensor product elements with constant Jacobians and flux reconstruction. This is made possible through the…
Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has…
As written by statistician George Box "All models are wrong, but some are useful", standard diffusion derivation or Feynman path ensembles use nonphysical infinite velocity/kinetic energy nowhere differentiable trajectories - what seems…
The measured time series from complex systems are renowned for their intricate stochastic behavior, characterized by random fluctuations stemming from external influences and nonlinear interactions. These fluctuations take diverse forms,…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
An improved numerical solver for the unified solution of compressible and incompressible fluids involving interfaces is proposed. The present method is based on the CIP-CUP (Cubic Interpolated Propagation / Combined, Unified Procedure)…
In this paper we consider a new probability sampling methods based on Langevin diffusion dynamics to resolve the problem of existing Monte Carlo algorithms when draw samples from high dimensional target densities. We extent…
Large-scale cosmological simulations are an indispensable tool for modern cosmology. To enable model-space exploration, fast and accurate predictions are critical. In this paper, we show that the performance of such simulations can be…
Stochastic nonlinear dynamical systems can undergo rapid transitions relative to the change in their forcing, for example due to the occurrence of multiple equilibrium solutions for a specific interval of parameters. In this paper, we…
High dynamic jump motions are challenging tasks for humanoid robots to achieve environment adaptation and obstacle crossing. The trajectory optimization is a practical method to achieve high-dynamic and explosive jumping. This paper…
We present a non-iterative algorithm, FloatStepper, for coupling the motion of a rigid body and an incompressible fluid in computational fluid dynamics (CFD) simulations. The purpose of the algorithm is to remove the so-called added mass…
In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…