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The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…

生物大分子 · 定量生物学 2025-04-16 Joe G Greener

We present an algorithm for minimizing the sum of a strongly convex time-varying function with a time-invariant, convex, and nonsmooth function. The proposed algorithm employs the prediction-correction scheme alongside the forward-backward…

最优化与控制 · 数学 2024-05-07 Nicola Bastianello , Andrea Simonetto , Ruggero Carli

A kernel based procedure for correcting experimental data for distortions due to the finite resolution and limited detector acceptance is presented. The unfolding problem is known to be an ill-posed problem that can not be solved without…

数据分析、统计与概率 · 物理学 2012-09-19 N. D. Gagunashvili , M. Schmelling

Kernel means are frequently used to represent probability distributions in machine learning problems. In particular, the well known kernel density estimator and the kernel mean embedding both have the form of a kernel mean. Unfortunately,…

机器学习 · 统计学 2015-03-03 E. Cruz Cortés , C. Scott

We present a data-driven method for computing approximate forward reachable sets using separating kernels in a reproducing kernel Hilbert space. We frame the problem as a support estimation problem, and learn a classifier of the support as…

最优化与控制 · 数学 2020-11-20 Adam J. Thorpe , Kendric R. Ortiz , Meeko M. K. Oishi

An efficient algorithm for adaptive kernel smoothing (AKS) of two-dimensional imaging data has been developed and implemented using the Interactive Data Language (IDL). The functional form of the kernel can be varied (top-hat, Gaussian…

天体物理学 · 物理学 2009-11-11 H. Ebeling , D. A. White , F. V. N. Rangarajan

In this paper, we present an efficient numerical method to address a thermodynamically consistent gas flow model in porous media involving compressible gas and deformable rock. The accurate modeling of gas flow in porous media often poses…

数值分析 · 数学 2026-02-16 Huangxin Chen , Yuxiang Chen , Jisheng Kou , Shuyu Sun

We present a new, simple, fast algorithm to numerically evolve disks of inelastically colliding particles surrounding a central star. Our algorithm adds negligible computational cost to the fastest existing collisionless N-body codes, and…

天体物理学 · 物理学 2008-11-26 Yoram Lithwick , Eugene Chiang

Sequential Bayesian filters in non-linear dynamic systems require the recursive estimation of the predictive and posterior distributions. This paper introduces a Bayesian filter called the adaptive kernel Kalman filter (AKKF). With this…

信号处理 · 电气工程与系统科学 2023-04-12 Mengwei Sun , Mike E. Davies , Ian K. Proudler , James R. Hopgood

This paper introduces a data-adaptive non-parametric approach for the estimation of time-varying spectral densities from nonstationary time series. Time-varying spectral densities are commonly estimated by local kernel smoothing. The…

统计计算 · 统计学 2020-07-21 Anne van Delft , Michael Eichler

We introduce the {\it diffusion $K$-means} clustering method on Riemannian submanifolds, which maximizes the within-cluster connectedness based on the diffusion distance. The diffusion $K$-means constructs a random walk on the similarity…

统计理论 · 数学 2020-03-17 Xiaohui Chen , Yun Yang

Nonlocal operators with integral kernels have become a popular tool for designing solution maps between function spaces, due to their efficiency in representing long-range dependence and the attractive feature of being resolution-invariant.…

机器学习 · 统计学 2022-05-24 Fei Lu , Qingci An , Yue Yu

In order to reach the sensitivity required to detect gravitational waves, pulsar timing array experiments need to mitigate as much noise as possible in timing data. A dominant amount of noise is likely due to variations in the dispersion…

天体物理仪器与方法 · 物理学 2015-06-19 K. J. Lee , C. G. Bassa , G. H. Janssen , R. Karuppusamy , M. Kramer , K. Liu , D. Perrodin , R. Smits , B. W. Stappers , R. van Haasteren , L. Lentati

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

化学物理 · 物理学 2022-11-28 Haoyan Huo , Matthias Rupp

Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…

应用物理 · 物理学 2024-05-31 C. Pashartis , M. J. van Setten , M. Houssa , G. Pourtois

This article gives a new insight of kernel-based (approximation) methods to solve the high-dimensional stochastic partial differential equations. We will combine the techniques of meshfree approximation and kriging interpolation to extend…

数值分析 · 数学 2015-02-20 Qi Ye

Extreme-scale cosmological simulations have been widely used by today's researchers and scientists on leadership supercomputers. A new generation of error-bounded lossy compressors has been used in workflows to reduce storage requirements…

分布式、并行与集群计算 · 计算机科学 2021-04-22 Sian Jin , Jesus Pulido , Pascal Grosset , Jiannan Tian , Dingwen Tao , James Ahrens

We introduce the concept of compressed convolution, a technique to convolve a given data set with a large number of non-orthogonal kernels. In typical applications our technique drastically reduces the effective number of computations. The…

天体物理仪器与方法 · 物理学 2014-01-08 F. Elsner , B. D. Wandelt

Materials under confinement can possess properties that deviate considerably from their bulk counterparts. Indeed, confinement makes all physical properties position-dependent and possibly anisotropic, and characterizing such spatial…

统计力学 · 物理学 2023-05-30 Tiago S. Domingues , Ronald Coifman , Amir Haji-Akbari

Reservoir computing is a highly efficient machine learning framework for processing temporal data by extracting features from the input signal and mapping them into higher dimensional spaces. Physical reservoir layers have been realized…