Dataset Information

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

ABSTRACT: This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes the computational bottleneck. We apply this new method to an important problem in computational chemistry: the determination of molecular vibrations from electronic structure calculations, where our results show that the overall scaling of the procedure can be improved in some cases. Moreover, our method provides a general framework for bootstrapping cheap low-accuracy calculations in order to reduce the required number of expensive high-accuracy calculations, resulting in a significant 3× speed-up in actual calculations.

SUBMITTER: Sanders JN

PROVIDER: S-EPMC4827532 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

Sanders Jacob N JN Andrade Xavier X Aspuru-Guzik Alán A

ACS central science 20150323 1

This article presents a new method to compute matrices from numerical simulations based on the ideas of sparse sampling and compressed sensing. The method is useful for problems where the determination of the entries of a matrix constitutes the computational bottleneck. We apply this new method to an important problem in computational chemistry: the determination of molecular vibrations from electronic structure calculations, where our results show that the overall scaling of the procedure can b ...[more]

PMID: 27162943

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Project description:The ionizing radiation imparted to patients during computed tomography exams is raising concerns. This paper studies the performance of a scheme called dose reduction using prior image constrained compressed sensing (DR-PICCS). The purpose of this study is to characterize the effects of a statistical model of x-ray detection in the DR-PICCS framework and its impact on spatial resolution.Both numerical simulations with known ground truth and in vivo animal dataset were used in this study. In numerical simulations, a phantom was simulated with Poisson noise and with varying levels of eccentricity. Both the conventional filtered backprojection (FBP) and the PICCS algorithms were used to reconstruct images. In PICCS reconstructions, the prior image was generated using two different denoising methods: a simple Gaussian blur and a more advanced diffusion filter. Due to the lack of shift-invariance in nonlinear image reconstruction such as the one studied in this paper, the concept of local spatial resolution was used to study the sharpness of a reconstructed image. Specifically, a directional metric of image sharpness, the so-called pseudopoint spread function (pseudo-PSF), was employed to investigate local spatial resolution.In the numerical studies, the pseudo-PSF was reduced from twice the voxel width in the prior image down to less than 1.1 times the voxel width in DR-PICCS reconstructions when the statistical model was not included. At the same noise level, when statistical weighting was used, the pseudo-PSF width in DR-PICCS reconstructed images varied between 1.5 and 0.75 times the voxel width depending on the direction along which it was measured. However, this anisotropy was largely eliminated when the prior image was generated using diffusion filtering; the pseudo-PSF width was reduced to below one voxel width in that case. In the in vivo study, a fourfold improvement in CNR was achieved while qualitatively maintaining sharpness; images also had a qualitatively more uniform noise spatial distribution when including a statistical model.DR-PICCS enables to reconstruct CT images with lower noise than FBP and the loss of spatial resolution can be mitigated to a large extent. The introduction of statistical modeling in DR-PICCS may improve some noise characteristics, but it also leads to anisotropic spatial resolution properties. A denoising method, such as the directional diffusion filtering, has been demonstrated to reduce anisotropy in spatial resolution effectively when it was combined with DR-PICCS with statistical modeling.

Dataset Information

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

Publications

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations.

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