Related papers: Multiscale enhanced path sampling based on the Ons…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
Planetary Climate Models (PCMs) are developed to explore planetary climates other than the Earth. Therefore, the methods implemented need to be suitable for a large diversity of conditions. Every planet with a significant atmosphere has…
The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…
The energy-conserving sampling and weighting (ECSW) method is a hyperreduction method originally developed for accelerating the performance of Galerkin projection-based reduced-order models (PROMs) associated with large-scale finite element…
Markov chain Monte Carlo (MCMC) sampling of densities restricted to linearly constrained domains is an important task arising in Bayesian treatment of inverse problems in the natural sciences. While efficient algorithms for uniform polytope…
We propose a novel semi-direct approach for monocular simultaneous localization and mapping (SLAM) that combines the complementary strengths of direct and feature-based methods. The proposed pipeline loosely couples direct odometry and…
This paper studies the joint support recovery of similar sparse vectors on the basis of a limited number of noisy linear measurements, i.e., in a multiple measurement vector (MMV) model. The additive noise signals on each measurement vector…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous…
A number of properties of systems in a nonequilibrium steady state (NESS) are investigated by a generalization of the Onsager-Machlup (OM) path integral approach for systems in an equilibrium state (ES). A thermodynamics formally identical…
We consider Ising models on the hypercube with a general interaction matrix $J$, and give a polynomial time sampling algorithm when all but $O(1)$ eigenvalues of $J$ lie in an interval of length one, a situation which occurs in many models…
Markov jump processes (or continuous-time Markov chains) are a simple and important class of continuous-time dynamical systems. In this paper, we tackle the problem of simulating from the posterior distribution over paths in these models,…
Gaussian Boson Sampling (GBS) provides a route toward demonstrating quantum computational advantage. However, optical loss, which reduces the entanglement in the system, can render GBS results classically simulable. We propose a nonlinear…
Model merging offers a scalable alternative to multi-task learning but often yields suboptimal performance on classification tasks. We attribute this degradation to a geometric misalignment between the merged encoder and static…
Employing Bayesian inference to calibrate constitutive model parameters has grown substantially in recent years. Among the available techniques, Markov Chain Monte Carlo (MCMC) sampling remains one of the most widely used approaches for…
The "weighted ensemble" method, introduced by Huber and Kim, [G. A. Huber and S. Kim, Biophys. J. 70, 97 (1996)], is one of a handful of rigorous approaches to path sampling of rare events. Expanding earlier discussions, we show that the…
Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms to estimate system…
In 2020, Peter Larsen reported flaws in the methods for centrosymmetry parameter computation in the existing molecular dynamics and analysis packages. He proposed an intuitive an mathematically rigorous formulation for centrosymmetry…
The theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit broken ergodicity. Monte Carlo methods are widely used to deal…