相关论文: Random batch sum-of-Gaussians method for molecular…

In this work, we develop a random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of charged systems in the isothermal-isobaric (NPT) ensemble. We introduce an SOG splitting of the pressure-related $1/r^3$ kernel,…

Yukawa systems have drawn widespread interest across various applications. In this paper, we introduce a novel random batch sum-of-Gaussians (RBSOG) algorithm for molecular dynamics simulations of 3D Yukawa systems with periodic boundary…

The Born-Mayer-Huggins (BMH) potential, which combines Coulomb interactions with dispersion and short-range exponential repulsion, is widely used for ionic materials such as molten salts. However, large-scale molecular dynamics simulations…

Approximation of interacting kernels by sum of Gaussians (SOG) is frequently required in many applications of scientific and engineering computing in order to construct efficient algorithms for kernel summation or convolution problems. In…

We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…

We propose an accurate, efficient, and low-memory sum-of-Gaussians tensor neural network (SOG-TNN) algorithm for solving the high-dimensional Schr\"{o}dinger equation. The SOG-TNN utilizes a low-rank tensor product representation of the…

Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost and enabling the simulation of…

The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-of-Gaussians (SOG) approximation to the Laplace kernel,…

Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…

Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…

This paper examines the application of the Kernel Sum of Squares (KSOS) method for enhancing kernel learning from data, particularly in the context of dynamical systems. Traditional kernel-based methods, despite their theoretical soundness…

This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…

A Gaussian process (GP)-based methodology is proposed to emulate complex dynamical computer models (or simulators). The method relies on emulating the numerical flow map of the system over an initial (short) time step, where the flow map is…

We use the Sum of Squares method to develop new efficient algorithms for learning well-separated mixtures of Gaussians and robust mean estimation, both in high dimensions, that substantially improve upon the statistical guarantees achieved…

We develop Random Batch Methods for interacting particle systems with large number of particles. These methods use small but random batches for particle interactions, thus the computational cost is reduced from $O(N^2)$ per time step to…

We propose in this work RBM-SVGD, a stochastic version of Stein Variational Gradient Descent (SVGD) method for efficiently sampling from a given probability measure and thus useful for Bayesian inference. The method is to apply the Random…

Efficient acquisition of real-world embodied data has been increasingly critical. However, large-scale demonstrations captured by remote operation tend to take extremely high costs and fail to scale up the data size in an efficient manner.…

A new efficient ensemble prediction strategy is developed for a general turbulent model framework with emphasis on the nonlinear interactions between large and small scale variables. The high computational cost in running large ensemble…

We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the…

This paper provides an error estimate for the u-series method of the Coulomb interaction in molecular dynamics simulations. We show that the number of truncated Gaussians $M$ in the u-series and the base of interpolation nodes $b$ in the…