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Simplified stochastic models are widely used in the study of frequency-resolved noise propagation in biochemical reaction networks, a common measure being the coherence between random fluctuations in molecule number trajectories. Such…
Improved theoretical predictions for the fine-structure splitting of $2^3P_J$ levels in helium are obtained by the calculation of contributions of order $\alpha^5 Ry$. New results for transition frequencies, $\nu_{01} = 29 616 943.01(17)$…
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
In this paper, we focus on multi-scale modeling and simulation of piezoelectric composite materials. A multi-scale model for piezoelectric composite materials under the framework of Heterogeneous Multi-scale Method(HMM) is proposed. For…
Model-Based Diagnosis deals with the identification of the real cause of a system's malfunction based on a formal system model and observations of the system behavior. When a malfunction is detected, there is usually not enough information…
In this paper, we study a suitable experimental design of electrochemical impedance spectroscopy (EIS) to reduce the number of frequency points while not significantly affecting the uncertainties of the estimated cell's equivalent circuit…
Stochastic models are often used to help understand the behavior of intracellular biochemical processes. The most common such models are continuous time Markov chains (CTMCs). Parametric sensitivities, which are derivatives of expectations…
The lack of coherent room-temperature sources in the whole terahertz spectral window (0.3-10 THz) has significantly hampered the growth of scientific and technological applications in this range. Among them, high-precision frequency…
We study the problem of parameter estimation for time-series possessing two, widely separated, characteristic time scales. The aim is to understand situations where it is desirable to fit a homogenized singlescale model to such multiscale…
Spectral token mixers based on Fourier transforms provide an efficient way to model global interactions in visual feature maps. Existing designs often either apply filter-wise spectral responses along fixed channel axes, or learn adaptive…
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
Flow cytometry (FCM) is the standard multi-parameter assay for measuring single cell phenotype and functionality. It is commonly used for quantifying the relative frequencies of cell subsets in blood and disaggregated tissues. A typical…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
Coherence and interestingness are two criteria for evaluating the performance of melody harmonization, which aims to generate a chord progression from a symbolic melody. In this study, we apply the concept of orderless NADE, which takes the…
In a recent analysis of high-statistics $p_t$ spectra from 5 and 13 TeV $p$-$p$ collisions a two-component (soft+hard) model (TCM) of hadron production near midrapidity, based on fixed model functions independent of collision multiplicity…
This study is devoted to a detailed numerical testing of the analytical results obtained recently for the $M_t$-scaling of the parameters of the Bose-Einstein correlation functions. Numerical testing of analytical results for the spectrum…
Parameter estimation procedures provide valuable guidance in the understanding and improvement of organic solar cells and other devices. They often rely on one-dimensional models, but in the case of bulk-heterojunction (BHJ) designs, it is…
We analyze the creation of spin squeezed atomic ensembles by simultaneous dispersive interactions with several optical frequencies. A judicious choice of optical parameters enables optimization of an interferometric detection scheme that…