Automated Selection of Active Orbital Spaces

One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations on the applicability of this most general class of ab initio methods. A poor choice of the active orbital space may yield even qualitatively wrong results. This is obviously a severe problem, especially for wave function methods that are designed to be systematically improvable. Here, we show how the iterative nature of the density matrix renormalization group combined with its capability to include up to about one hundred orbitals in the active space can be exploited for a systematic assessment and selection of active orbitals. These benefits allow us to implement an automated approach for active orbital space selection, which can turn multi-configuration models into black box approaches.Comment: 29 pages, 10 figures, 5 table

Extracting fetal heart beats from maternal abdominal recordings: Selection of the optimal principal components

This study presents a systematic comparison of different approaches to the automated selection of the principal components (PC) which optimise the detection of maternal and fetal heart beats from non-invasive maternal abdominal recordings. A public database of 75 4-channel non-invasive maternal abdominal recordings was used for training the algorithm. Four methods were developed and assessed to determine the optimal PC: (1) power spectral distribution, (2) root mean square, (3) sample entropy, and (4) QRS template. The sensitivity of the performance of the algorithm to large-amplitude noise removal (by wavelet de-noising) and maternal beat cancellation methods were also assessed. The accuracy of maternal and fetal beat detection was assessed against reference annotations and quantified using the detection accuracy score F1 [2*PPV*Se / (PPV + Se)], sensitivity (Se), and positive predictive value (PPV). The best performing implementation was assessed on a test dataset of 100 recordings and the agreement between the computed and the reference fetal heart rate (fHR) and fetal RR (fRR) time series quantified. The best performance for detecting maternal beats (F1 99.3%, Se 99.0%, PPV 99.7%) was obtained when using the QRS template method to select the optimal maternal PC and applying wavelet de-noising. The best performance for detecting fetal beats (F1 89.8%, Se 89.3%, PPV 90.5%) was obtained when the optimal fetal PC was selected using the sample entropy method and utilising a fixed-length time window for the cancellation of the maternal beats. The performance on the test dataset was 142.7 beats2/min2 for fHR and 19.9 ms for fRR, ranking respectively 14 and 17 (out of 29) when compared to the other algorithms presented at the Physionet Challenge 2013

Enhancement of Image Resolution by Binarization

Image segmentation is one of the principal approaches of image processing. The choice of the most appropriate Binarization algorithm for each case proved to be a very interesting procedure itself. In this paper, we have done the comparison study between the various algorithms based on Binarization algorithms and propose a methodologies for the validation of Binarization algorithms. In this work we have developed two novel algorithms to determine threshold values for the pixels value of the gray scale image. The performance estimation of the algorithm utilizes test images with, the evaluation metrics for Binarization of textual and synthetic images. We have achieved better resolution of the image by using the Binarization method of optimum thresholding techniques.Comment: 5 pages, 8 figure