Related papers: Random Batch Ewald Method for Dielectrically Confi…

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…

In numerical simulations of many charged systems at the micro/nano scale, a common theme is the repeated solution of the Poisson-Boltzmann equation. This task proves challenging, if not entirely infeasible, largely due to the nonlinearity…

To conduct a more in-depth investigation of randomized solvers for solving linear systems, we adopt a unified randomized batch-sampling Kaczmarz framework with per-iteration costs as low as cyclic block methods, and develop a general…

Particle-based methods include a variety of techniques, such as Markov Chain Monte Carlo (MCMC) and Sequential Monte Carlo (SMC), for approximating a probabilistic target distribution with a set of weighted particles. In this paper, we…

The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…

Estimating the clutter-plus-noise covariance matrix in high-dimensional STAP is challenging in the presence of Internal Clutter Motion (ICM) and a high noise floor. The problem becomes more difficult in low-sample regimes, where the Sample…

We propose a novel deep clustering method that integrates Variational Autoencoders (VAEs) into the Expectation-Maximization (EM) framework. Our approach models the probability distribution of each cluster with a VAE and alternates between…

We propose a scalable analog quantum simulator for quantum electrodynamics (QED) in two spatial dimensions. The setup for the U(1) lattice gauge field theory employs inter-species spin-changing collisions in an ultra-cold atomic mixture…

For many applications in signal processing and machine learning, we are tasked with minimizing a large sum of convex functions subject to a large number of convex constraints. In this paper, we devise a new random projection method (RPM) to…

A new approach to maximum likelihood learning of discrete graphical models and RBM in particular is introduced. Our method, Perturb and Descend (PD) is inspired by two ideas (I) perturb and MAP method for sampling (II) learning by…

The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…

In the present article, novel Coarse-Graining (CG) algorithms for the Eulerian-Lagrangian (EL) simulation of particle-laden flows are proposed. These include different variants of Reproducing Kernel Particle Methods (RKPM) and an extended…

An efficient semi-implicit second-order-accurate finite-difference method is described for studying incompressible Rayleigh-Benard convection in a box, with sidewalls that are periodic, thermally insulated, or thermally conducting.…

We propose a scheme to calibrate the internal parameters of a quantum annealer to obtain well-approximated samples for training a restricted Boltzmann machine (RBM). Empirically, samples from quantum annealers obey the Boltzmann…

Accurate estimation of parameters is paramount in developing high-fidelity models for complex dynamical systems. Model-based optimal experiment design (OED) approaches enable systematic design of dynamic experiments to generate input-output…

We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…

This study presents an innovative direct numerical simulation approach for complex particle systems with irregular shapes and large numbers. Using partially saturated methods, it accurately models arbitrary shapes, albeit at considerable…

In recent years, machine learning methods represented by deep neural networks (DNN) have been a new paradigm of turbulence modeling. However, in the scenario of high Reynolds numbers, there are still some bottlenecks, including the lack of…

Estimation of Distribution Algorithms (EDAs) require flexible probability models that can be efficiently learned and sampled. Restricted Boltzmann Machines (RBMs) are generative neural networks with these desired properties. We integrate an…

Current bundle adjustment solvers such as the Levenberg-Marquardt (LM) algorithm are limited by the bottleneck in solving the Reduced Camera System (RCS) whose dimension is proportional to the camera number. When the problem is scaled up,…