Search · four archives
Search · four archives
20 papers · ranked by Valyu relevance
Muhammad Azeem, Sheetal Kalyani
Systematic sampling is one of the simplest and popular methods for selecting a random sample from a finite population. The diagonal systematic sampling scheme is a type of systematic sampling design which has gained the attention of researchers during the last two decades. In this paper, a modification to the…
Muhammad Azeem, Sundus Hussain, Musarrat Ijaz, Najma Salahuddin + 1 more
'Abdul Salam'] In survey sampling, systematic sampling design has attracted survey researchers in recent years due to its simplicity of use. We introduce a modified variant of systematic sampling scheme which improves the efficiency of a recently developed diagonal systematic sampling method. The suggested modification…
Christopher R. Below, Oliver M. Bernhardt, Stephanie Kaspar-Schönefeld, Sander Willems + 10 more
Data-independent acquisition mass spectrometry is essential for comprehensive quantification of proteomes, enabling deeper insights into cellular processes and disease mechanisms. On the timsTOF platform, diagonal-PASEF acquisition methods have recently been introduced to directly and continuously cover the observed…
Eric J. Hallman, Ilse C. F. Ipsen, Arvind K. Saibaba
For real symmetric matrices that are accessible only through matrix vector products, we present Monte Carlo estimators for computing the diagonal elements. Our probabilistic bounds for normwise absolute and relative errors apply to Monte Carlo estimators based on random Rademacher, sparse Rademacher, normalized and…
Mohamed Elfil, Ahmed Negida
Clinical research usually involves patients with a certain disease or a condition. The generalizability of clinical research findings is based on multiple factors related to the internal and external validity of the research methods. The main methodological issue that influences the generalizability of clinical…
Dain R. Brademan, Angelina A. Mullarkey, Mia L. Greeson, Sarah Szvetecz + 3 more
High-throughput data-independent acquisition (DIA) workflows paired with short chromatographic separations are increasingly adopted for systems biology and clinical proteomics. However, narrower peak widths from rapid separations demand faster mass spectrometer cycle times to maintain quantitative depth and…
Authors not listed
One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short…
Nazia Shaheen, Muhammad Nouman Qureshi, Osama Abdulaziz Alamri, Muhammad Hanif + 1 more
'Muhammad Hanif' 'Qichun Zhang'] In this article, we have proposed a generalized estimator for mean estimation by combining the ratio and regression methods of estimation in the presence of auxiliary information using systematic sampling. We incorporated some robust parameters of the auxiliary variable to obtain…
Caren Hasler, Esther Eustache, Yves Tillé
Balanced sampling aims to select random samples in which the estimated totals of the auxiliary variables, weighted by the inverse of the inclusion probabilities, correspond as closely as possible to the known population totals. While several methods, such as rejective sampling, rerandomization, and the cube method…
Matthieu Wilhelm, Yves Tillé, Lionel Qualité
A specific family of point processes are introduced that allow to select samples for the purpose of estimating the mean or the integral of a function of a real variable. These processes, called quasi-systematic processes, depend on a tuning parameter r > 0 that permits to control the likeliness of jointly selecting…
Liang Guo, Jianya Liu, Ruodan Lu
Statistical machine learning models should be evaluated and validated before putting to work. Conventional k-fold Monte Carlo Cross-Validation (MCCV) procedure uses a pseudo-random sequence to partition instances into k subsets, which usually causes subsampling bias, inflates generalization errors and jeopardizes the…
Oskar Weser, Ali Alavi, Giovanni Li Manni
In this paper we propose an improved excitation generation algorithm for the full configuration interaction quantum monte carlo (FCIQMC) method, which is particularly effective in systems described by localized orbitals. The method is an extension of the precomputed heat-bath (PCHB) strategy of Holmes et al., with more…
Bardia Panahbehagh, Raphaël Jauslin, Yves Tillé
A new unequal probability sampling method is proposed. This method is sequential. The decision to select or not each unit is made based on the order in which the units appear. A variant of this method allows to select a sample from a stream. At each step, the decision to take the units successively according to the…
Yves Tillé, Matthieu Wilhelm
The aim of this paper is twofold. First, three theoretical principles are formalized: randomization, overrepresentation and restriction. We develop these principles and give a rationale for their use in choosing the sampling design in a systematic way. In the model-assisted framework, knowledge of the population is…
Authors not listed
Accurate and efficient calculation of alchemical free energies is a critical challenge in computational chemistry, frequently hindered by the inherent limitations of conventional Thermodynamic Integration (TI) methods. These limitations include poor phasespace overlap between discrete alchemical states, inefficient…
Braden Weight, Arkajit Mandal, Deping Hu, Pengfei Huo
We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partially linearized spin-PLDM, are explored using the quasi-diabatic propagation…
Max C. Klein, Elijah Roberts
Enhanced sampling methods, such as forward flux sampling (FFS), hold a great deal of promise for accelerating stochastic simulations of nonequilibrium biochemical systems involving rare events. However, the description of the tradeoffs between simulation efficiency and error in FFS remains incomplete. We present a…
Authors not listed
Model Hamiltonians represent a convenient way of reducing complex problems of many-electron quantum mechanics to much simpler problems: they can fully reproduce the core behaviors of a system of interest by encoding only the dominant physical interactions and using only a small number of associated parameters. Model…
Zhicheng Liu, Aoqian Zhang
—Due to the development of internet technology and computer science, data is exploding at an exponential rate. Big data brings us new opportunities and challenges. On the one hand, we can analyze and mine big data to discover hidden information and get more potential value. On the other hand, the 5V characteristic of…
Denis Tikhonov, Yury Vishnevskiy
In this work we discuss the generally applicableWigner sampling and introduce a new, simplified Wigner sampling method, for computationally effective modeling of molecular properties containing nuclear quantum effects and vibrational anharmonicity. For various molecular systems have been performed test calculations of…