Problem statement: The Maximum Likelihood Estimation (MLE) technique is the most efficient statistical approach to estimate parameters in a cross-sectional model. Often, MLE gives rise to a set of non-linear systems of equations that need to be solved iteratively using the Newton-Raphson technique. However, in some situations such as in the Negative-Lindley distribution where it involves more t...

Techniques for obtaining safely positive definite Hessian approximations with selfscaling and modified quasi-Newton updates are combined to obtain ‘better’ curvature approximations in line search methods for unconstrained optimization. It is shown that this class of methods, like the BFGS method has global and superlinear convergence for convex functions. Numerical experiments with this class, ...

The BFGS and DFP updates are perhaps the most successful Hessian and inverse Hessian approximations respectively for unconstrained minimization problems. This paper describes these methods in terms of two successive steps: rank reduction and rank restoration. From rank subtractivity and a powerful spectral result, the first step must necessarily result in a positive semidefinite matrix; and the...

Abstract Numerical optimization is a common technique in various areas of computational chemistry, molecular modeling and drug design. It key element 3D techniques, for example, the protein–ligand poses small‐molecule conformers. Here, often BFGS algorithm or variants thereof are used. However, tends to make unreasonable large changes optimized system under certain circumstances. This behavior ...

Limited-memory BFGS quasi-Newton methods approximate the Hessian matrix of second derivatives by the sum of a diagonal matrix and a fixed number of rank-one matrices. These methods are particularly effective for large problems in which the approximate Hessian cannot be stored explicitly. It can be shown that the conventional BFGS method accumulates approximate curvature in a sequence of expandi...

A new method for quasi-Newton minimization outperforms BFGS by combining least-change updates of the Hessian with step sizes estimated from a Wishart model of uncertainty. The Hessian update is in the Broyden family but uses a negative parameter, outside the convex range, that is usually regarded as the safe zone for Broyden updates. Although full Newton steps based on this update tend to be to...