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Two types of low cost-per-iteration gradient descent methods have been extensively studied in parallel. One is online or stochastic gradient descent (OGD/SGD), and the other is randomzied coordinate descent (RBCD). In this paper, we combine…
We study multilevel techniques, commonly used in PDE multigrid literature, to solve structured optimization problems. For a given hierarchy of levels, we formulate a coarse model that approximates the problem at each level and provides a…
In this paper, we utilize stochastic optimization to reduce the space complexity of convex composite optimization with a nuclear norm regularizer, where the variable is a matrix of size $m \times n$. By constructing a low-rank estimate of…
This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate…
In this paper, we propose an adaptive proximal inexact gradient (APIG) framework for solving a class of nonsmooth composite optimization problems involving function and gradient errors. Unlike existing inexact proximal gradient methods, the…
This paper is concerned with $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and forms the basis of thermodynamic property calculations for…
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
This study explores the combination of automated machine learning (AutoML) with model-based deep unfolding (DU) for optimizing wireless beamforming and waveforms. We convert the iterative proximal gradient descent (PGD) algorithm into a…
This paper introduces Tempered Fractional Gradient Descent (TFGD), a novel optimization framework that synergizes fractional calculus with exponential tempering to enhance gradient-based learning. Traditional gradient descent methods often…
Decentralized optimization with orthogonality constraints is found widely in scientific computing and data science. Since the orthogonality constraints are nonconvex, it is quite challenging to design efficient algorithms. Existing…
Consider composite nonconvex optimization problems where the objective function consists of a smooth nonconvex term (with Lipschitz-continuous gradient) and a convex (possibly nonsmooth) term. Existing parameter-free methods for such…
We consider a wide range of regularized stochastic minimization problems with two regularization terms, one of which is composed with a linear function. This optimization model abstracts a number of important applications in artificial…
In this paper, we focus on solving the decentralized optimization problem of minimizing the sum of $n$ objective functions over a multi-agent network. The agents are embedded in an undirected graph where they can only send/receive…
Grid clustering algorithms are valued for their efficiency in large-scale data analysis but face persistent limitations: parameter sensitivity, loss of structural detail at coarse resolutions, and misclassifications of edge or bridge cells…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We design, analyze and test a golden ratio primal-dual algorithm (GRPDA) for solving structured convex optimization problem, where the objective function is the sum of two closed proper convex functions, one of which involves a composition…
Geographic experiments are a widely-used methodology for measuring incremental return on ad spend (iROAS) at scale, yet their design presents significant challenges. The unit count is small, heterogeneity is large, and the optimal Supergeo…
In this paper, we present new stochastic methods for solving two important classes of nonconvex optimization problems. We first introduce a randomized accelerated proximal gradient (RapGrad) method for solving a class of nonconvex…