Trust region (TR) and adaptive regularization using cubics (ARC) have proven to have some very appealing theoretical properties for nonconvex optimization by concurrently computing function value, gradient, and Hessian matrix to obtain the next search direction and the adjusted parameters. Although stochastic approximations help largely reduce the computational cost, it is challenging to theoretically guarantee the convergence rate. In this article, we explore a family of stochastic TR (STR) and stochastic ARC (SARC) methods that can simultaneously provide inexact computations of the Hessian matrix, gradient, and function values. Our algorithms require much fewer propagations overhead per iteration than TR and ARC. We prove that the iteration complexity to achieve ϵ -approximate second-order optimality is of the same order as the exact computations demonstrated in previous studies. In addition, the mild conditions on inexactness can be met by leveraging a random sampling technology in the finite-sum minimization problem. Numerical experiments with a nonconvex problem support these findings and demonstrate that, with the same or a similar number of iterations, our algorithms require less computational overhead per iteration than current second-order methods.
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http://dx.doi.org/10.1109/TNNLS.2023.3326177 | DOI Listing |
Heliyon
December 2024
Department of Mechatronics, Aliko Dangote University of Science and Technology, Kano, Nigeria.
Having accurate and effective wind energy forecasting that can be easily incorporated into smart networks is important. Appropriate planning and energy generation predictions are necessary for these infrastructures. The production of wind energy is linked to instability and unpredictability.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China.
Geometry optimization is an important tool used for computational simulations in the fields of chemistry, physics, and material science. Developing more efficient and reliable algorithms to reduce the number of force evaluations would lead to accelerated computational modeling and materials discovery. Here, we present a delta method-based neural network-density functional theory (DFT) hybrid optimizer to improve the computational efficiency of geometry optimization.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States.
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise precise estimators. We introduce generalized PI estimators for the energy and heat capacity that utilize coordinate mapping.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
DTU Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
The partial Hessian approximation is often used in vibrational analysis of quantum mechanics/molecular mechanics (QM/MM) systems because calculating the full Hessian matrix is computationally impractical. This approach aligns with the core concept of QM/MM, which focuses on the QM subsystem. Thus, using the partial Hessian approximation implies that the main interest is in the local vibrational modes of the QM subsystem.
View Article and Find Full Text PDFJ Chem Theory Comput
October 2024
Scuola Superiore Meridionale, Largo San Marcellino 10, Napoli I-80138, Italy.
The atom-centered density matrix propagation (ADMP) method is an extended Lagrangian approach to ab initio molecular dynamics, which includes the density matrix in an orthonormalized atom-centered Gaussian basis as additional, fictitious, electronic degrees of freedom, classically propagated along with the nuclear ones. A high adiabaticity between the nuclear and electronic subsystems is mandatory in order to keep the trajectory close to the Born-Oppenheimer (BO) surface. In this regard, the fictitious electronic mass , being a symmetric, nondiagonal matrix in its most general form, represents a free parameter, exploitable to optimize the propagation of the electronic density.
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