13 papers · ranked by Valyu relevance
Jian D. L. Yen, Josh Dorrough, Ian Oliver, Michael Somerville + 3 more
'Megan J. McNellie' 'Christopher J. Watson' 'Peter A. Vesk'] Title: Abstract Effective environmental assessment and management requires quantifiable biodiversity targets. Biodiversity benchmarks define these targets by focusing on specific biodiversity metrics, such as species richness. However, setting fixed targets…
Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm + 1 more
We present a workflow, benchmarks, and applications to provide a roadmap for simulating harmonic IR and Raman spectra for large solute-solvent systems by employing a polarizable-embedding quantum-mechanics (PE-QM) approach. This multiscale modeling scheme divides the system into a central core region described by…
Authors not listed
Optimizing the synthesis conditions of advanced materials is challenging, especially when outcomes are subject to inherent experimental uncertainties. Bayesian optimization is a popular tool for accelerating materials discovery, but its standard risk-neutral framework overlooks the variability of outcomes under…
Marcel André Schneider, Jeesun Kim, Felix Berlth, Yutaka Sugita + 9 more
In recent years there has been growing emphasis on the assessment of surgical outcomes to evaluate the quality of care provided by hospitals, departments, and individual surgeons. These data are often made public and used to compare the performance of different providers to improve transparency and patient autonomy33.…
Authors not listed
Physics-based methods such as protein-ligand binding free energy calculations have been increasingly adopted in early-stage drug discovery to prioritize promising compounds for synthesis. However, the accuracy of these methods is highly dependent on details of the calculation and choices made while preparing the…
Jake Cowin, Sophia Nimphius, James Fell, Peter Culhane + 1 more
'Matthew Schmidt'] Movement variability is defined as the normal variations in motor performance across multiple repetitions of a task. However, the term “movement variability” can mean different things depending on context, and when used by itself does not capture the specifics of what has been investigated. Within…
Leighton T. Izu, Tamás Bányász, Ye Chen-Izu, Roberto Andre Kraenkel
Variability is inherent in any population, regardless whether the population comprises humans, plants, biological cells, or manufactured parts. Is the variability beneficial, detrimental, or inconsequential? This question is of fundamental importance in manufacturing, agriculture, and bioengineering. This question has…
Zhenghao Wu, Tianhang Zhou
In the realm of multiscale molecular simulations, structure-based coarse graining is a prominent approach for creating efficient coarse-grained (CG) representations of soft matter systems such as polymers. This involves optimizing CG interactions by matching static correlation functions of corresponding degrees of…
Vincent Dufour-Decieux, Brandi Ransom, Rodrigo Freitas, Jose Blanchet + 1 more
Molecular Dynamics (MD) simulations are a key tool to understand the mechanism of complex chemical system and observe their outcomes in different conditions. However, such simulations are computationally expensive, which limits their timescales to the nanoseconds. This limitation is inconsequential at high…
Authors not listed
The construction of large benchmark sets has accelerated advancement of quantum chemistry methods, especially in density functional theory and lower-cost methods. However, these large benchmark sets can be unsuitable for cutting-edge method development, because research codes developed for fundamentally new approaches…
Yaron Ilan, Jacques Demongeot
Title: Simple Summary The Constrained Disorder Principle (CDP) helps us understand how biological systems manage noise to function well. This review looks at the connection between noise and biological systems at different levels, including genes, cells, and organs, and how this relationship can lead to problems when…
Max H. Andrews, Adam D. Gorman, Rian H. Crowther
Fast bowling in cricket involves a complex multiarticular action performed at high speed. Functional movement variability plays an important role in helping the performer to maintain the consistency of performance outcomes, although this has not previously been examined in cricket fast bowling in relation to…
A. Wind, W. H. van Harten
Background Although benchmarking may improve hospital processes, research on this subject is limited. The aim of this study was to provide an overview of publications on benchmarking in specialty hospitals and a description of study characteristics. Methods We searched PubMed and EMBASE for articles published in…