arXiv subjects

Amir Niknejad

Publications and source records attributed to Amir Niknejad.

4 recordsLinked to original sources

arXiv2023

Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies

Estimating the rate of rare conformational changes in molecular systems is one of the goals of Molecular Dynamics simulations. In the past decades, a lot of progress has been done in data-based approaches towards this problem. In contrast, model-based methods such as the Square Root Approximation (SqRA), directly derive these quantities from the potential energy functions. In this article we demonstrate how the SqRA formalism naturally blends with the tensor structure obtained by coupling multiple systems, resulting in the tensor-based Square Root Approximation (tSqRA). It enables efficient treatment of high-dimensional systems using the SqRA and provides an algebraic expression of the impact of coupling energies between molecular subsystems. Based on the tSqRA, we also develop the Projected Rate Estimation (PRE), a hybrid data-model-based algorithm that efficiently estimates the slowest rates for coupled systems. In addition, we investigate the possibility of integrating low-rank approximations within this framework to maximize the potential of the tSqRA.

physics.chem-ph↗

arXiv2020

Analyzing Raman Spectral Data without Separability Assumption

Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the Time-Resolved-Raman-Sprectroscopy the vibration spectra of a chemical sample are recorded sequentially over a time interval, such that conclusions for intermediate products (transients) can be drawn within a chemical process. The observed data-matrix $M$ from a Raman spectroscopy can be regarded as a matrix product of two unknown matrices $W$ and $H$, where the first is representing the contribution of the spectra and the latter represents the chemical spectra. One approach for obtaining $W$ and $H$ is the non-negative matrix factorization. We propose a novel approach, which does not need the commonly used separability assumption. The performance of this approach is shown on a real world chemical example.

math.NA↗

arXiv2005

Fast Monte-Carlo Low Rank Approximations for Matrices

In many applications, it is of interest to approximate data, given by mxn matrix A, by a matrix B of at most rank k, which is much smaller than m and n. The best approximation is given by singular value decomposition, which is too time consuming for very large m and n. We present here a Monte Carlo algorithm for iteratively computing a k-rank approximation to the data consisting of mxn matrix A. Each iteration involves the reading of O(k) of columns or rows of A. The complexity of our algorithm is O(kmn). Our algorithm, distinguished from other known algorithms, guarantees that each iteration is a better k-rank approximation than the previous iteration. We believe that this algorithm will have many applications in data mining, data storage and data analysis.

math.NA↗

arXiv2005

An Algorithm for Missing Value Estimation for DNA Microarray Data

Gene expression data matrices often contain missing expression values. In this paper, we describe a new algorithm, named improved fixed rank approximation algorithm (IFRAA), for missing values estimations of the large gene expression data matrices. We compare the present algorithm with the two existing and widely used methods for reconstructing missing entries for DNA microarray gene expression data: the Bayesian principal component analysis (BPCA) and the local least squares imputation method (LLS). The three algorithms were applied to four microarray data sets and two synthetic low-rank data matrices. Certain percentages of the elements of these data sets were randomly deleted, and the three algorithms were used to recover them. In conclusion IFRAA appears to be the most reliable and accurate approach for recovering missing DNA microarray gene expression data, or any other noisy data matrices that are effectively low rank.

q-bio.GN↗