Search results for "THM"
showing 10 items of 6997 documents
Data Reweighting in Metadynamics Simulations.
2020
The data collected along a metadynamics simulation can be used to recover information about the underlying unbiased system by means of a reweighting procedure. Here, we analyze the behavior of several reweighting techniques in terms of the quality of the reconstruction of the underlying unbiased free energy landscape in the early stages of the simulation and propose a simple reweighting scheme that we relate to the other techniques. We then show that the free energy landscape reconstructed from reweighted data can be more accurate than the negative bias potential depending on the reweighting technique, the stage of the simulation, and the adoption of well-tempered or standard metadynamics. …
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.
2019
A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncate interatomic (or interaminoacid) relations according to smoothing values computed from fuzzy membership degrees. In this method, the molecules are circumscribed into a sphere, so that the geometric centers of the molecules are the centers of the spheres. The fuzzy membership degree of each atom (or aminoacid) is computed from its distance with respect to the geometric center of the molecule, by using a fuzzy membership function. So, the smoothing value to be applied in the truncation of a relation (or interaction) is computed by averaging the fuzzy membership degrees of the atoms (or aminoacid…
Contextuality-by-Default: A Brief Overview of Ideas, Concepts, and Terminology
2016
This paper is a brief overview of the concepts involved in measuring the degree of contextuality and detecting contextuality in systems of binary measurements of a finite number of objects. We discuss and clarify the main concepts and terminology of the theory called “contextuality-by-default,” and then discuss generalizations of the theory to arbitrary systems of arbitrary random variables.
Magnetostructural correlations in CuII−NC−WV linkage: the case of [CuII(diimine)]2+−[WV(CN)8]3− 0D assemblies
2009
International audience; We report on the syntheses, crystal structures, and magnetic properties of two cyano-bridged molecular assemblies: [CuII(phen)3]2{[CuII(phen)2]2[WV(CN)8]2}(ClO4)2·10H2O (phen = 1,10-phenanthroline) (1) and {[CuII(bpy)2]2[WV(CN)8]} {[CuII(bpy)2][WV(CN)8]}·4H2O (bpy = 2,2′-bipyridyl) (2). Compound 1 consists of cyano-bridged [CuII2WV2]2− molecular rectangles and isolated [CuII(phen)3]2+ complexes. The molecular structure of 2 reveals cyano-bridged trinuclear [CuII2WV]+ and dinuclear [CuIIWV]− ions. Magnetic interactions in 1 are interpreted in terms of the model of a tetranuclear moiety consisting of two ferromagnetic CuII−NC−WV units (J1 = +39(4) cm−1) interacting ant…
Associations between air pollution and pediatric eczema, rhinoconjunctivitis and asthma: A meta-analysis of European birth cohorts
2020
Background: Uncertainly continues to exist regarding the role of air pollution on pediatric asthma and allergic conditions, especially as air pollution levels have started to decrease in recent decades. Objective: We examined associations of long-term air pollution levels at the home address with pediatric eczema, rhinoconjunctivitis and asthma prevalences in five birth cohorts (BIB, EDEN, GASPII, RHEA and INMA) from seven areas in five European countries. Methods: Current eczema, rhinoconjunctivitis and asthma were assessed in children aged four (N = 6527) and eight years (N = 2489). A multi-morbidity outcome (≥2 conditions versus none) was also defined. Individual outdoor levels of nitrog…
Joint Gaussian processes for inverse modeling
2017
Solving inverse problems is central in geosciences and remote sensing. Very often a mechanistic physical model of the system exists that solves the forward problem. Inverting the implied radiative transfer model (RTM) equations numerically implies, however, challenging and computationally demanding problems. Statistical models tackle the inverse problem and predict the biophysical parameter of interest from radiance data, exploiting either in situ data or simulated data from an RTM. We introduce a novel nonlinear and nonparametric statistical inversion model which incorporates both real observations and RTM-simulated data. The proposed Joint Gaussian Process (JGP) provides a solid framework…
Automatic emulator and optimized look-up table generation for radiative transfer models
2017
This paper introduces an automatic methodology to construct emulators for costly radiative transfer models (RTMs). The proposed method is sequential and adaptive, and it is based on the notion of the acquisition function by which instead of optimizing the unknown RTM underlying function we propose to achieve accurate approximations. The Automatic Gaussian Process Emulator (AGAPE) methodology combines the interpolation capabilities of Gaussian processes (GPs) with the accurate design of an acquisition function that favors sampling in low density regions and flatness of the interpolation function. We illustrate the good capabilities of the method in toy examples and for the construction of an…
Multioutput Automatic Emulator for Radiative Transfer Models
2018
This paper introduces a methodology to construct emulators of costly radiative transfer models (RTMs). The proposed methodology is sequential and adaptive, and it is based on the notion of acquisition functions in Bayesian optimization. Here, instead of optimizing the unknown underlying RTM function, one aims to achieve accurate approximations. The Automatic Multi-Output Gaussian Process Emulator (AMO-GAPE) methodology combines the interpolation capabilities of Gaussian processes (GPs) with the accurate design of an acquisition function that favors sampling in low density regions and flatness of the interpolation function. We illustrate the promising capabilities of the method for the const…
Anticipating the impact of pitfalls in kinetic biodegradation parameter estimation from substrate depletion curves of organic pollutants
2019
[EN] Accurate and reliable estimation of kinetic parameters of pollutant biodegradation processes is essential for environmental and health risk assessment. Common biodegradation models proposed in the literature, such as the nonlinear Monod equation and its simplified versions (e.g. Michaelis-Menten-like and first-order equations), are problematic in terms of accuracy of kinetic parameters due to the parameter correlation. However, a comparison between these models in terms of accuracy and reliability, related to data imprecision, has not been performed in the literature. This task is necessary, mainly because the model selection cannot be straightforward, as shown in this work. To facilit…
THEMIS: A Parameter Estimation Framework for the Event Horizon Telescope
2020
This is an open access article.-- Full list of authors: Broderick, Avery E.; Gold, Roman; Karami, Mansour; Preciado-López, Jorge A.; Tiede, Paul; Pu, Hung-Yi; Akiyama, Kazunori; Alberdi, Antxon; Alef, Walter; Asada, Keiichi; Azulay, Rebecca; Baczko, Anne-Kathrin; Baloković, Mislav; Barrett, John; Bintley, Dan; Blackburn, Lindy; Boland, Wilfred; Bouman, Katherine L.; Bower, Geoffrey C.; Bremer, Michael; Brinkerink, Christiaan D.; Brissenden, Roger; Britzen, Silke; Broguiere, Dominique; Bronzwaer, Thomas; Byun, Do-Young; Carlstrom, John E.; Chael, Andrew; Chatterjee, Shami; Chatterjee, Koushik; Chen, Ming-Tang; Chen, Yongjun; Cho, Ilje; Conway, John E.; Cordes, James M.; Crew, Geoffrey B.; Cu…