22 papers · ranked by Valyu relevance
Alfonso Santiago, Constantine Butakoff, Beatriz Eguzkitza, Richard A. Gray + 4 more
left ventricular assist devices (LVADs) are implantable pumps that act as a life support therapy for patients with severe heart failure. Despite improving the survival rate, LVAD therapy can carry major complications. Particularly, the flow distortion introduced by the LVAD in the left ventricle (LV) may induce…
Miquel Casafont, Frederic Marimon, Oriol Bové, Miquel Ferrer + 1 more
'Xavier Centelles'] Data is provided from a validation example for a finite element model of a cold-formed steel trapezoidal sheet. The sheet is subjected to bending, failing due to local buckling. The numerical model and the validation procedure are carried out according to the new Eurocode 3 prEN1993-1-14 Design…
Ksenija Dvurecenska, Steve Graham, Edoardo Patelli, Eann A. Patterson
'Eann A. Patterson'] A new validation metric is proposed that combines the use of a threshold based on the uncertainty in the measurement data with a normalized relative error, and that is robust in the presence of large variations in the data. The outcome from the metric is the probability that a model's predictions…
Authors not listed
Moving bed reactors (MBRs) are widely used in various industrial processes, making the development of mathematical models crucial for their design, optimization, and control. This study presents a semi-analytical solution (SAS) for a lumped parameter kinetic and heat transfer model of a tubular MBR, where a first-order…
Kisun Lee
The package NumericalCertification implements methods for certifying numerical approximations of solutions for a given system of polynomial equations. For certifying regular solutions, the package implements Smale's α-theory and Krawczyk method. For a singular solution, we implement soft verification using the…
Oliver Flatt, Pavel Panchekha
Interval arithmetic is a simple way to compute a mathematical expression to an arbitrary accuracy, widely used for verifying floating-point computations. Yet this simplicity belies challenges. Some inputs violate preconditions or cause domain errors. Others cause the algorithm to enter an infinite loop and fail to…
Foster Morrison
All but a few digital computers used for scientific computations have supported floating-point and digital arithmetic of rather limited numerical precision. The underlying assumptions were that the systems being studied were basically deterministic and of limited complexity. The ideal scientific paradigm was the orbits…
Mark van der Loo, Edwin de Jonge
Checking data quality against domain knowledge is a common activity that pervades statistical analysis from raw data to output. The R package validate facilitates this task by capturing and applying expert knowledge in the form of validation rules: logical restrictions on variables, records, or data sets that should be…
You Ling, Sankaran Mahadevan
This paper develops new insights into quantitative methods for the validation of computational model prediction. Four types of methods are investigated, namely classical and Bayesian hypothesis testing, a reliability-based method, and an area metric-based method. Traditional Bayesian hypothesis testing is extended…
Kapil Nichani, Steffen Uhlig, Manfred Stoyke, Sabine Kemmlein + 5 more
'Franz Ulberth' 'Ilka Haase' 'Maik Döring' 'Stephan G Walch' 'Petra Gowik'] Title: Highlights 1. • Increasing applications of non-targeted methods (NTMs) in the detection of food fraud and determination of food authenticity. 2. • Understanding the expanding set of terminologies and notations around NTMs for widespread…
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik
Density functional theory (DFT) is known as the workhorse of computational quantum chemistry. One of its main limitations, if not the main one, is that choosing the right functional to employ is a non-trivial task left for human experts. The choice is particularly hard for excited states calculations, when using the…
Authors not listed
The rapid growth of worldwide computing power has transformed in silico chemistry into a discipline that is integrated into the daily work of many chemists. Nowadays, researchers find it increasingly straightforward to predict a wide range of molecular properties and chemi- cal processes at reasonable computational…
H. Sherry Zhang, Roger D. Peng
Checks Authors: ['H. Sherry Zhang' 'Roger D. Peng'] In data analysis, unexpected results often prompt researchers to revisit their procedures to identify potential issues. While some researchers may struggle to identify the root causes, experienced researchers can often quickly diagnose problems by checking a few key…
Authors not listed
Accurate solubility prediction in supercritical carbon dioxide (scCO2) is crucial for optimizing experimental design by eliminating unnecessary and costly trials at an early stage, thereby streamlining the workflow. A comprehensive solubility database containing 31975 records has been compiled, providing a foundation…
Rickey E Carter
Background In 2003, the United States Food and Drug Administration (FDA) released a guidance document on the scope of "Part 11" enforcement. In this guidance document, the FDA indicates an expectation of a risk-based approach to determining which systems should undergo validation. Since statistical programs manage and…
Nicholas K. DeWind
Humans and many non-human animals have the “number sense,” an ability to estimate the number of items in a set without counting. This innate sense of number is hypothesized to provide a foundation for more complex numerical and mathematical concepts. Here I investigated whether we also share the number sense with a…
Davoud Mirzaei
| 4 | 2 Davoud Mirzaei 0 2 Uppsala University c e D June 10, 2024 7 2 Contents O] H 1 What is scientific computing? 1 h. 1.1 Computational simulation 2 at m 2 Sources of approximation 4 [ 2.1 Absolute and relative errors 7 v1 8 3 Computer representation of numbers 7 5 9 3.1 Fixed-point representation of numbers 8 9 1…
Authors not listed
A Python script for the systematic, high-throughput analysis of accurate mass data was developed and tested on over 3,000 Supporting Information (SI) PDFs from Organic Letters. For each SI file, quadruplets of molecular formula, measured ion, e.g. [M+Na]+, reported calculated and found masses were extracted and…
Benjy Barnett, Stephen M. Fleming
Representing the quantity zero is considered a unique achievement of abstract human thought. Despite considerable progress in understanding the neural code supporting natural numbers, how numerical zero is encoded in the human brain remains unknown. We find that both non-symbolic empty sets (the absence of dots on a…
Elisa Castaldi, Alexandre Vignaud, Evelyn Eger
Human functional imaging has identified the middle part of the intraparietal sulcus (IPS) as an important brain substrate for different types of numerical tasks. This area is often equated with the macaque ventral intraparietal area (VIP) where neuronal selectivity for non-symbolic numbers is found. However, the low…
Sébastien Czajko, Alexandre Vignaud, Evelyn Eger
Much of human culture’s advanced technology owes its existence to the ability to mentally manipulate quantities. Neuroscience has described the brain regions overall recruited by numerical tasks and the neuronal codes representing individual quantities during perceptual tasks. Nevertheless, it remains unknown how…
Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen
With the increasingly more important role of machine learning (ML) models in chemical research, the need for putting a level of confidence to the model predictions naturally arises. Several methods for obtaining uncertainty estimates have been proposed in recent years but consensus on the evaluation of these have yet…