23 papers · ranked by Valyu relevance
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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…
Pengcheng Zhao, Pak-To Chan, Nan Zhang, Yuguo Li + 3 more
'Lauren Petrick' 'Maaike van Gerwen'] Surface sampling is a frequent task in laboratory work and field studies. Simple methods usually have low efficiency in collecting target substances from surfaces. This study developed an advanced tape-stripping approach for efficient sampling on non-absorbent surfaces. A…
Jianshu Guo, Xinying Zheng, Tongtong Qin, Meng Lv + 8 more
'Xiaolin Song' 'Hongying Qiu' 'Lingfei Hu' 'Lili Zhang' 'Dongsheng Zhou' 'Yansong Sun' 'Wenhui Yang'] Aerosol samplers are critical tools for studying indoor and outdoor aerosols. Development and evaluation of samplers is often labor-intensive and time-consuming due to the need to use monodisperse aerosols spanning a…
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…
Gang Chen, Daniel S. Pine, Melissa A. Brotman, Ashley R. Smith + 3 more
Big data initiatives have gained popularity for leveraging a large sample of subjects to study a wide range of effect magnitudes in the brain. On the other hand, most task-based FMRI designs feature relatively small number of subjects, so that resulting parameter estimates may be associated with compromised precision.…
Johann F. Jadebeck, Wolfgang Wiechert, Katharina Nöh
Thinning is a sub-sampling technique to reduce the memory footprint of Markov chain Monte Carlo. Despite being commonly used, thinning is rarely considered efficient. For sampling convex polytopes uniformly, a highly relevant use-case in systems biology, we here demonstrate that thinning generally boosts computational…
Luis Mendo
Given two populations from which independent binary observations are taken with parameters p1 and p2 respectively, estimators are proposed for the relative risk p1/p2, the odds ratio p1(1− p2)/(p2(1− p1)) and their logarithms. The estimators guarantee that the relative mean-square error, or the mean-square error for…
Mohammad Salehi, David R. Smith, Inés P. Mariño
Sampling rare and clustered populations is challenging because of the effort required to find rare units. Heuristically, a practitioner would prefer to discontinue sampling in areas where rare units of interest are apparently extremely sparse or absent. We take advantage of the characteristics of inverse sampling to…
Richard McGarvey, Paul Burch, Janet M. Matthews
Monitoring the density of natural populations is crucial for ecosystem management decision making and natural resource management. The most widely used method to measure the population density of animal and plant species in natural habitats is to count organisms in sample plots. Yet evaluation of survey performance by…
Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg + 4 more
Accurately predicting protein-ligand binding is a major goal in computational chemistry, but even the prediction of ligand binding modes in proteins poses major challenges. Here, we focus on solving the binding mode prediction problem for rigid fragments. That is, we focus on computing the dominant placement…
Kishore L, Geetha E, Shivaprasad S P, Sachin R Chandra + 1 more
Background Data Envelopment Analysis (DEA) methodology is considered the most suitable approach for relative performance efficiency calculation for banks as it is believed to be superior to traditional ratio-based analysis and other conventional performance evaluations. This study provides statistical evidence on the…
Florian Meier, Raphaël Dang-Nhu, Angelika Steger
Natural brains perform miraculously well in learning new tasks from a small number of samples, whereas sample efficient learning is still a major open problem in the field of machine learning. Here, we raise the question, how the neural coding scheme affects sample efficiency, and make first progress on this question…
Shiyue Yang, Graeme Day
We describe the implementation of a Monte Carlo basin hopping global optimization procedure for the prediction of molecular crystal structure. The basin hopping method is combined with quasi-random structure generation in a hybrid method for crystal structure prediction, QR-BH, which combines the low-discrepancy…
Zhimian Hao, Chonghuan Zhang, Alexei Lapkin
We propose a workflow for reduction in the time required for data generation during generation of statistical digital twins. This methodology is particularly relevant for real-world engineering problems when data generation is expensive. A prerequisite for building surrogates is sufficient input/output data, whereas…
Yuji Kaiya, Ryo Tamura, Koji Tsuda
Kinetic models are widely used in simulating the relationship between the input space and the outcome space of a chemical process. Ignoring the computational cost, complete profiling, i.e., performing simulation at all grid points in the input space, would be the best way to understand the model, because it provides us…
Jonne Pohjankukka, Sakari Tuominen, Jukka Heikkonen
Survey sampling plays an important role in the efficient allocation and management of resources. The essence of survey sampling lies in acquiring a sample of data points from a population and subsequently using this sample to estimate the population parameters of the targeted response variable, such as…
Jae Kwang Kim
This textbook on survey sampling has its origins in a set of lecture notes prepared for a course on survey sampling at Iowa State University. Over the years, these notes have been refined and expanded into the comprehensive volume you now hold. It is designed to serve both as an introductory text for students and as a…
Svend Erik Mathiassen, Amanda Waleh Åström, Annika Strömberg, Marina Heiden
In [pone.0307247.g001], the efficiency ordinate scale in panel B is incorrect. Please see the correct [pone.0307247.g001] here. Enlarged sections of Fig 1, corresponding to the examples in the running text of sampling efficiency for different strategies at a specified budget ([pone.0307247.g001]), and costs for…
Benyamin Ghojogh, Hadi Nekoei, Aydin Ghojogh, Fakhri Karray + 1 more
'Mark Crowley'] This paper is a tutorial and literature review on sampling algorithms. We have two main types of sampling in statistics. The first type is survey sampling which draws samples from a set or population. The second type is sampling from probability distribution where we have a probability density or mass…
Yulia Panina, Arno Germond, Brit G. David, Tomonobu M. Watanabe
The real-time quantitative polymerase chain reaction (qPCR) is routinely used for quantification of nucleic acids and is considered the gold standard in the field of relative nucleic acid measurements. The efficiency of the qPCR reaction is one of the most important parameters that needs to be determined, reported, and…
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…
Thomas D. Schneider
Unlike the Carnot heat engine efficiency published in 1824, an isothermal efficiency derived from thermodynamics and information theory can be applied to biological systems. The original approach by Pierce and Cutler in 1959 to derive the isothermal efficiency equation came from Shannon’s channel capacity of 1949 and…
Carol Y. Liu
reduction Authors: ['Carol Y. Liu'] In this paper, we address the challenge of sampling in scenarios where limited resources prevent exhaustive measurement across all subjects. We consider a setting where samples are drawn from multiple groups, each following a distribution with unknown mean and variance parameters. We…