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Simulated Moving Bed (SMB) chromatography is a well-known technique for the resolution of several high-value-added compounds. Parameters identification and model topology definition are arduous when one is dealing with complex systems such as a Simulated Moving Bed unit. Moreover, the large number of experiments necessary might be an expansive-long process. Hence, this work proposes a novel methodology for parameter estimation, screening the most suitable topology of the models sink-source (defined by the adsorption isotherm equation) and defining the minimum number of experiments necessary to identify the model. Therefore, a nested loop optimization problem is proposed with three levels considering the three main goals of the work: parameters estimation; topology screening by isotherm definition; minimum number of experiments necessary to yield a precise model. The proposed methodology emulated a real scenario by introducing noise in the data and using a Software-in-the-Loop (SIL) approach. Data reconciliation and uncertainty evaluation add robustness to the parameter estimation adding precision and reliability to the model. The methodology is validated considering experimental data from literature apart from the samples applied for parameter estimation, following a cross-validation. The results corroborate that it is possible to carry out trustworthy parameter estimation directly from an SMB unit with minimal system knowledge.

We study the problem of unbiased estimation of expectations with respect to (w.r.t.) $\pi$ a given, general probability measure on $(\mathbb{R}^d,\mathcal{B}(\mathbb{R}^d))$ that is absolutely continuous with respect to a standard Gaussian measure. We focus on simulation associated to a particular class of diffusion processes, sometimes termed the Schr\"odinger-F\"ollmer Sampler, which is a simulation technique that approximates the law of a particular diffusion bridge process $\{X_t\}_{t\in [0,1]}$ on $\mathbb{R}^d$, $d\in \mathbb{N}_0$. This latter process is constructed such that, starting at $X_0=0$, one has $X_1\sim \pi$. Typically, the drift of the diffusion is intractable and, even if it were not, exact sampling of the associated diffusion is not possible. As a result, \cite{sf_orig,jiao} consider a stochastic Euler-Maruyama scheme that allows the development of biased estimators for expectations w.r.t.~$\pi$. We show that for this methodology to achieve a mean square error of $\mathcal{O}(\epsilon^2)$, for arbitrary $\epsilon>0$, the associated cost is $\mathcal{O}(\epsilon^{-5})$. We then introduce an alternative approach that provides unbiased estimates of expectations w.r.t.~$\pi$, that is, it does not suffer from the time discretization bias or the bias related with the approximation of the drift function. We prove that to achieve a mean square error of $\mathcal{O}(\epsilon^2)$, the associated cost is, with high probability, $\mathcal{O}(\epsilon^{-2}|\log(\epsilon)|^{2+\delta})$, for any $\delta>0$. We implement our method on several examples including Bayesian inverse problems.

In this paper, we consider a coupled chemotaxis-fluid system that models self-organized collective behavior of oxytactic bacteria in a sessile drop. This model describes the biological chemotaxis phenomenon in the fluid environment and couples a convective chemotaxis system for the oxygen-consuming and oxytactic bacteria with the incompressible Navier-Stokes equations subject to a gravitational force, which is proportional to the relative surplus of the cell density compared to the water density. We develop a new positivity preserving and high-resolution method for the studied chemotaxis-fluid system. Our method is based on the diffuse-domain approach, which we use to derive a new chemotaxis-fluid diffuse-domain (cf-DD) model for simulating bioconvection in complex geometries. The drop domain is imbedded into a larger rectangular domain, and the original boundary is replaced by a diffuse interface with finite thickness. The original chemotaxis-fluid system is reformulated on the larger domain with additional source terms that approximate the boundary conditions on the physical interface. We show that the cf-DD model converges to the chemotaxis-fluid model asymptotically as the width of the diffuse interface shrinks to zero. We numerically solve the resulting cf-DD system by a second-order hybrid finite-volume finite-difference method and demonstrate the performance of the proposed approach on a number of numerical experiments that showcase several interesting chemotactic phenomena in sessile drops of different shapes, where the bacterial patterns depend on the droplet geometries.

Modeling and control of high-dimensional, nonlinear robotic systems remains a challenging task. While various model- and learning-based approaches have been proposed to address these challenges, they broadly lack generalizability to different control tasks and rarely preserve the structure of the dynamics. In this work, we propose a new, data-driven approach for extracting low-dimensional models from data using Spectral Submanifold Reduction (SSMR). In contrast to other data-driven methods which fit dynamical models to training trajectories, we identify the dynamics on generic, low-dimensional attractors embedded in the full phase space of the robotic system. This allows us to obtain computationally-tractable models for control which preserve the system's dominant dynamics and better track trajectories radically different from the training data. We demonstrate the superior performance and generalizability of SSMR in dynamic trajectory tracking tasks vis-a-vis the state of the art, including Koopman operator-based approaches.

The significant presence of demand charges in electric bills motivates large-load customers to utilize energy storage to reduce the peak procurement from the grid. We herein study the problem of energy storage allocation for peak minimization, under the online setting where irrevocable decisions are sequentially made without knowing future demands. The problem is uniquely challenging due to (i) the coupling of online decisions across time imposed by the inventory constraints and (ii) the noncumulative nature of the peak procurement. We apply the CR-Pursuit framework and address the challenges unique to our minimization problem to design an online algorithm achieving the optimal competitive ratio (CR) among all online algorithms. We show that the optimal CR can be computed in polynomial time by solving a linear number of linear-fractional problems. More importantly, we generalize our approach to develop an \emph{anytime-optimal} online algorithm that achieves the best possible CR at any epoch, given the inputs and online decisions so far. The algorithm retains the optimal worst-case performance and attains adaptive average-case performance. Trace-driven simulations show that our algorithm can decrease the peak demand by an extra 19% compared to baseline alternatives under typical settings.

As a special infinite-order vector autoregressive (VAR) model, the vector autoregressive moving average (VARMA) model can capture much richer temporal patterns than the widely used finite-order VAR model. However, its practicality has long been hindered by its non-identifiability, computational intractability, and relative difficulty of interpretation. This paper introduces a novel infinite-order VAR model which, with only a little sacrifice of generality, inherits the essential temporal patterns of the VARMA model but avoids all of the above drawbacks. As another attractive feature, the temporal and cross-sectional dependence structures of this model can be interpreted separately, since they are characterized by different sets of parameters. For high-dimensional time series, this separation motivates us to impose sparsity on the parameters determining the cross-sectional dependence. As a result, greater statistical efficiency and interpretability can be achieved, while no loss of temporal information is incurred by the imposed sparsity. We introduce an $\ell_1$-regularized estimator for the proposed model and derive the corresponding nonasymptotic error bounds. An efficient block coordinate descent algorithm and a consistent model order selection method are developed. The merit of the proposed approach is supported by simulation studies and a real-world macroeconomic data analysis.

Finding the optimal design of a hydrodynamic or aerodynamic surface is often impossible due to the expense of evaluating the cost functions (say, with computational fluid dynamics) needed to determine the performances of the flows that the surface controls. In addition, inherent limitations of the design space itself due to imposed geometric constraints, conventional parameterization methods, and user bias can restrict {\it all} of the designs within a chosen design space regardless of whether traditional optimization methods or newer, data-driven design algorithms with machine learning are used to search the design space. We present a 2-pronged attack to address these difficulties: we propose (1) a methodology to create the design space using morphing that we call {\it Design-by-Morphing} (DbM); and (2) an optimization algorithm to search that space that uses a novel Bayesian Optimization (BO) strategy that we call {\it Mixed variable, Multi-Objective Bayesian Optimization} (MixMOBO). We apply this shape optimization strategy to maximize the power output of a hydrokinetic turbine. Applying these two strategies in tandem, we demonstrate that we can create a novel, geometrically-unconstrained, design space of a draft tube and hub shape and then optimize them simultaneously with a {\it minimum} number of cost function calls. Our framework is versatile and can be applied to the shape optimization of a variety of fluid problems.

This work considers Gaussian process interpolation with a periodized version of the Mat{\'e}rn covariance function (Stein, 1999, Section 6.7) with Fourier coefficients $\phi$($\alpha$^2 + j^2)^(--$\nu$--1/2). Convergence rates are studied for the joint maximum likelihood estimation of $\nu$ and $\phi$ when the data is sampled according to the model. The mean integrated squared error is also analyzed with fixed and estimated parameters, showing that maximum likelihood estimation yields asymptotically the same error as if the ground truth was known. Finally, the case where the observed function is a ''deterministic'' element of a continuous Sobolev space is also considered, suggesting that bounding assumptions on some parameters can lead to different estimates.

Classical results in general equilibrium theory assume divisible goods and convex preferences of market participants. In many real-world markets, participants have non-convex preferences and the allocation problem needs to consider complex constraints. Electricity markets are a prime example. In such markets, Walrasian prices are impossible, and heuristic pricing rules based on the dual of the relaxed allocation problem are used in practice. However, these rules have been criticized for high side-payments and inadequate congestion signals. We show that existing pricing heuristics optimize specific design goals that can be conflicting. The trade-offs can be substantial, and we establish that the design of pricing rules is fundamentally a multi-objective optimization problem addressing different incentives. In addition to traditional multi-objective optimization techniques using weighing of individual objectives, we introduce a novel parameter-free pricing rule that minimizes incentives for market participants to deviate locally. Our findings show how the new pricing rule capitalizes on the upsides of existing pricing rules under scrutiny today. It leads to prices that incur low make-whole payments while providing adequate congestion signals and low lost opportunity costs. Our suggested pricing rule does not require weighing of objectives, it is computationally scalable, and balances trade-offs in a principled manner, addressing an important policy issue in electricity markets.

We investigate $L_2$ boosting in the context of kernel regression. Kernel smoothers, in general, lack appealing traits like symmetry and positive definiteness, which are critical not only for understanding theoretical aspects but also for achieving good practical performance. We consider a projection-based smoother (Huang and Chen, 2008) that is symmetric, positive definite, and shrinking. Theoretical results based on the orthonormal decomposition of the smoother reveal additional insights into the boosting algorithm. In our asymptotic framework, we may replace the full-rank smoother with a low-rank approximation. We demonstrate that the smoother's low-rank ($d(n)$) is bounded above by $O(h^{-1})$, where $h$ is the bandwidth. Our numerical findings show that, in terms of prediction accuracy, low-rank smoothers may outperform full-rank smoothers. Furthermore, we show that the boosting estimator with low-rank smoother achieves the optimal convergence rate. Finally, to improve the performance of the boosting algorithm in the presence of outliers, we propose a novel robustified boosting algorithm which can be used with any smoother discussed in the study. We investigate the numerical performance of the proposed approaches using simulations and a real-world case.