The LBFGS Quasi-Newtonian Method for Molecular Modeling Prion AGAAAAGA Amyloid Fibrils

Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein); theoretical mathematical and physical computational approaches can also allow us to obtain a description of the protein 3D structure at a submicroscopic level for some unstable, noncrystalline and insoluble proteins. X-ray crystallography finds the X-ray final structure of a protein, which usually need refinements using theoretical protocols in order to produce a better structure. This means theoretical methods are also important in determinations of protein structures. Optimization is always needed in the computer-aided drug design, structure-based drug design, molecular dynamics, and quantum and molecular mechanics. This paper introduces some optimization algorithms used in these research fields and presents a new theoretical computational method - an improved LBFGS Quasi-Newtonian mathematical optimization method - to produce 3D structures of Prion AGAAAAGA amyloid fibrils (which are unstable, noncrystalline and insoluble), from the potential energy minimization point of view. Because the NMR or X-ray structure of the hydrophobic region AGAAAAGA of prion proteins has not yet been determined, the model constructed by this paper can be used as a reference for experimental studies on this region, and may be useful in furthering the goals of medicinal chemistry in this field

On Reduced Input-Output Dynamic Mode Decomposition

The identification of reduced-order models from high-dimensional data is a challenging task, and even more so if the identified system should not only be suitable for a certain data set, but generally approximate the input-output behavior of the data source. In this work, we consider the input-output dynamic mode decomposition method for system identification. We compare excitation approaches for the data-driven identification process and describe an optimization-based stabilization strategy for the identified systems

Optimal low-rank approximations of Bayesian linear inverse problems

In the Bayesian approach to inverse problems, data are often informative, relative to the prior, only on a low-dimensional subspace of the parameter space. Significant computational savings can be achieved by using this subspace to characterize and approximate the posterior distribution of the parameters. We first investigate approximation of the posterior covariance matrix as a low-rank update of the prior covariance matrix. We prove optimality of a particular update, based on the leading eigendirections of the matrix pencil defined by the Hessian of the negative log-likelihood and the prior precision, for a broad class of loss functions. This class includes the F\"{o}rstner metric for symmetric positive definite matrices, as well as the Kullback-Leibler divergence and the Hellinger distance between the associated distributions. We also propose two fast approximations of the posterior mean and prove their optimality with respect to a weighted Bayes risk under squared-error loss. These approximations are deployed in an offline-online manner, where a more costly but data-independent offline calculation is followed by fast online evaluations. As a result, these approximations are particularly useful when repeated posterior mean evaluations are required for multiple data sets. We demonstrate our theoretical results with several numerical examples, including high-dimensional X-ray tomography and an inverse heat conduction problem. In both of these examples, the intrinsic low-dimensional structure of the inference problem can be exploited while producing results that are essentially indistinguishable from solutions computed in the full space

On Quasi-Newton Forward--Backward Splitting: Proximal Calculus and Convergence

We introduce a framework for quasi-Newton forward--backward splitting algorithms (proximal quasi-Newton methods) with a metric induced by diagonal $\pm$ rank-$r$ symmetric positive definite matrices. This special type of metric allows for a highly efficient evaluation of the proximal mapping. The key to this efficiency is a general proximal calculus in the new metric. By using duality, formulas are derived that relate the proximal mapping in a rank-$r$ modified metric to the original metric. We also describe efficient implementations of the proximity calculation for a large class of functions; the implementations exploit the piece-wise linear nature of the dual problem. Then, we apply these results to acceleration of composite convex minimization problems, which leads to elegant quasi-Newton methods for which we prove convergence. The algorithm is tested on several numerical examples and compared to a comprehensive list of alternatives in the literature. Our quasi-Newton splitting algorithm with the prescribed metric compares favorably against state-of-the-art. The algorithm has extensive applications including signal processing, sparse recovery, machine learning and classification to name a few.Comment: arXiv admin note: text overlap with arXiv:1206.115