相关论文: Towards sharp error analysis of extended Lagrangia…

In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…

The octagonal shrinkage and clustering algorithm for regression (OSCAR), equipped with the $\ell_1$-norm and a pair-wise $\ell_{\infty}$-norm regularizer, is a useful tool for feature selection and grouping in high-dimensional data…

We introduce a method based on Gaussian process regression to identify discrete variational principles from observed solutions of a field theory. The method is based on the data-based identification of a discrete Lagrangian density. It is a…

Machine learning interatomic potentials (MLIPs) often neglect long-range interactions, such as electrostatic and dispersion forces. In this work, we introduce a straightforward and efficient method to account for long-range interactions by…

For optimization problems with nonlinear constraints, linearly constrained Lagrangian (LCL) methods sequentially minimize a Lagrangian function subject to linearized constraints. These methods converge rapidly near a solution but may not be…

Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…

Proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD) are two complementary singular-value decomposition (SVD) techniques that are widely used to construct reduced-order models (ROMs) in a variety of fields of science…

Generalized nonlinear programming is considered without any convexity assumption, capturing a variety of problems that include nonsmooth objectives, combinatorial structures, and set-membership nonlinear constraints. We extend the augmented…

Molecular dynamics (MD) simulations allow investigating the structural dynamics of biomolecular systems with unrivaled time and space resolution. However, in order to compensate for the inaccuracies of the utilized empirical force fields,…

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…

Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delocalization, and tunneling. Herein, we…

Incorporating a non-Euclidean variable metric to first-order algorithms is known to bring enhancement. However, due to the lack of an optimal choice, such an enhancement appears significantly underestimated. In this work, we establish a…

The simplified lattice Boltzmann method (SLBM) is a recent development in the lattice Boltzmann method (LBM) community, addressing the intrinsic limitations of the traditional LBM by directly evolving macroscopic quantities and maintaining…

A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…

We study a class of optimization problems in which the objective function is given by the sum of a differentiable but possibly nonconvex component and a nondifferentiable convex regularization term. We introduce an auxiliary variable to…

In this paper, we study nonconvex constrained stochastic zeroth-order optimization problems, for which we have access to exact information of constraints and noisy function values of the objective. We propose a Bregman linearized augmented…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

Lagrangian trajectories are widely used as observations for recovering the underlying flow field via Lagrangian data assimilation (DA). However, the strong nonlinearity in the observational process and the high dimensionality of the…

We present a numerical method for the minimization of constrained optimization problems where the objective is augmented with large quadratic penalties of inconsistent equality constraints. Such objectives arise from quadratic integral…

In this work we reformulate the method presented in App. Opt. 53:2297 (2014) as a constrained minimization problem using the augmented Lagrangian method. First we introduce the new method and then describe the numerical solution, which…