Bayesian model averaging is a practical method for dealing with uncertainty due to model specification. Use of this technique requires the estimation of model probability weights. In this work, we revisit the derivation of estimators for these model weights. Use of the Kullback-Leibler divergence as a starting point leads naturally to a number of alternative information criteria suitable for Bayesian model weight estimation. We explore three such criteria, known to the statistics literature before, in detail: a Bayesian analogue of the Akaike information criterion which we call the BAIC, the Bayesian predictive information criterion (BPIC), and the posterior predictive information criterion (PPIC). We compare the use of these information criteria in numerical analysis problems common in lattice field theory calculations. We find that the PPIC has the most appealing theoretical properties and can give the best performance in terms of model-averaging uncertainty, particularly in the presence of noisy data.
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This work proposes the extended functional tensor train (EFTT) format for compressing and working with multivariate functions on tensor product domains. Our compression algorithm combines tensorized Chebyshev interpolation with a low-rank approximation algorithm that is entirely based on function evaluations. Compared to existing methods based on the functional tensor train format, our approach often reduces the required storage, sometimes considerably, while achieving the same accuracy. In particular, we reduce the number of function evaluations required to achieve a prescribed accuracy by up to over 96% compared to the algorithm from [Gorodetsky, Karaman and Marzouk, Comput. Methods Appl. Mech. Eng., 347 (2019)] .
Iterative refinement (IR) is a popular scheme for solving a linear system of equations based on gradually improving the accuracy of an initial approximation. Originally developed to improve upon the accuracy of Gaussian elimination, interest in IR has been revived because of its suitability for execution on fast low-precision hardware such as analog devices and graphics processing units. IR generally converges when the error associated with the solution method is small, but is known to diverge when this error is large. We propose and analyze a novel enhancement to the IR algorithm by adding a line search optimization step that guarantees the algorithm will not diverge. Numerical experiments verify our theoretical results and illustrate the effectiveness of our proposed scheme.
Although the applications of Non-Homogeneous Poisson Processes to model and study the threshold overshoots of interest in different time series of measurements have proven to provide good results, they needed to be complemented with an efficient and automatic diagnostic technique to establish the location of the change-points, which, when taken into account, make the estimated model fit poorly in regards of the information contained in the real model. For this reason, we propose a new method to solve the segmentation uncertainty of the time series of measurements, where the emission distribution of exceedances of a specific threshold is the focus of investigation. One of the great contributions of the present algorithm is that all the days that overflowed are candidates to be a change-point, so all the possible configurations of overflow days are the possible chromosomes, which will unite to have offspring. Under the heuristics of a genetic algorithm, the solution to the problem of finding such change points will be guaranteed to be non-local and the best possible one, reducing wasted machine time evaluating the least likely chromosomes to be a solution to the problem. The analytical evaluation technique will be by means of the Minimum Description Length (\textit{MDL}) as the objective function, which is the joint posterior distribution function of the parameters of each regime and the change points that determines them and which account as well for the influence of the presence of said times.
The autologistic actor attribute model, or ALAAM, is the social influence counterpart of the better-known exponential-family random graph model (ERGM) for social selection. Extensive experience with ERGMs has shown that the problem of near-degeneracy which often occurs with simple models can be overcome by using "geometrically weighted" or "alternating" statistics. In the much more limited empirical applications of ALAAMs to date, the problem of near-degeneracy, although theoretically expected, appears to have been less of an issue. In this work I present a comprehensive survey of ALAAM applications, showing that this model has to date only been used with relatively small networks, in which near-degeneracy does not appear to be a problem. I show near-degeneracy does occur in simple ALAAM models of larger empirical networks, define some geometrically weighted ALAAM statistics analogous to those for ERGM, and demonstrate that models with these statistics do not suffer from near-degeneracy and hence can be estimated where they could not be with the simple statistics.
Epidemiological models must be calibrated to ground truth for downstream tasks such as producing forward projections or running what-if scenarios. The meaning of calibration changes in case of a stochastic model since output from such a model is generally described via an ensemble or a distribution. Each member of the ensemble is usually mapped to a random number seed (explicitly or implicitly). With the goal of finding not only the input parameter settings but also the random seeds that are consistent with the ground truth, we propose a class of Gaussian process (GP) surrogates along with an optimization strategy based on Thompson sampling. This Trajectory Oriented Optimization (TOO) approach produces actual trajectories close to the empirical observations instead of a set of parameter settings where only the mean simulation behavior matches with the ground truth.
The swift progression of machine learning (ML) have not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of free-energy functionals to determine the equilibrium-density profile of a many-particle system. Within DFT, the external potential accounts for the interaction of the many-particle system with an external field, thus, affecting the density distribution. In this context, we introduce a statistical-learning framework to infer the external potential exerted on a many-particle system. We combine a Bayesian inference approach with the classical DFT apparatus to reconstruct the external potential, yielding a probabilistic description of the external potential functional form with inherent uncertainty quantification. Our framework is exemplified with a grand-canonical one-dimensional particle ensemble with excluded volume interactions in a confined geometry. The required training dataset is generated using a Monte Carlo (MC) simulation where the external potential is applied to the grand-canonical ensemble. The resulting particle coordinates from the MC simulation are fed into the learning framework to uncover the external potential. This eventually allows us to compute the equilibrium density profile of the system by using the tools of DFT. Our approach benchmarks the inferred density against the exact one calculated through the DFT formulation with the true external potential. The proposed Bayesian procedure accurately infers the external potential and the density profile. We also highlight the external-potential uncertainty quantification conditioned on the amount of available simulated data. The seemingly simple case study introduced in this work might serve as a prototype for studying a wide variety of applications, including adsorption and capillarity.
This paper presents a numerical method for the simulation of elastic solid materials coupled to fluid inclusions. The application is motivated by the modeling of vascularized tissues and by problems in medical imaging which target the estimation of effective (i.e., macroscale) material properties, taking into account the influence of microscale dynamics, such as fluid flow in the microvasculature. The method is based on the recently proposed Reduced Lagrange Multipliers framework. In particular, the interface between solid and fluid domains is not resolved within the computational mesh for the elastic material but discretized independently, imposing the coupling condition via non-matching Lagrange multipliers. Exploiting the multiscale properties of the problem, the resulting Lagrange multipliers space is reduced to a lower-dimensional characteristic set. We present the details of the stability analysis of the resulting method considering a non-standard boundary condition that enforces a local deformation on the solid-fluid boundary. The method is validated with several numerical examples.
This study focuses on the use of model and data fusion for improving the Spalart-Allmaras (SA) closure model for Reynolds-averaged Navier-Stokes solutions of separated flows. In particular, our goal is to develop of models that not-only assimilate sparse experimental data to improve performance in computational models, but also generalize to unseen cases by recovering classical SA behavior. We achieve our goals using data assimilation, namely the Ensemble Kalman Filtering approach (EnKF), to calibrate the coefficients of the SA model for separated flows. A holistic calibration strategy is implemented via a parameterization of the production, diffusion, and destruction terms. This calibration relies on the assimilation of experimental data collected velocity profiles, skin friction, and pressure coefficients for separated flows. Despite using of observational data from a single flow condition around a backward-facing step (BFS), the recalibrated SA model demonstrates generalization to other separated flows, including cases such as the 2D-bump and modified BFS. Significant improvement is observed in the quantities of interest, i.e., skin friction coefficient ($C_f$) and pressure coefficient ($C_p$) for each flow tested. Finally, it is also demonstrated that the newly proposed model recovers SA proficiency for external, unseparated flows, such as flow around a NACA-0012 airfoil without any danger of extrapolation, and that the individually calibrated terms in the SA model are targeted towards specific flow-physics wherein the calibrated production term improves the re-circulation zone while destruction improves the recovery zone.
We consider the split-preconditioned FGMRES method in a mixed precision framework, in which four potentially different precisions can be used for computations with the coefficient matrix, application of the left preconditioner, application of the right preconditioner, and the working precision. Our analysis is applicable to general preconditioners. We obtain bounds on the backward and forward errors in split-preconditioned FGMRES. Our analysis further provides insight into how the various precisions should be chosen; under certain assumptions, a suitable selection guarantees a backward error on the order of the working precision.
We explore a link between complexity and physics for circuits of given functionality. Taking advantage of the connection between circuit counting problems and the derivation of ensembles in statistical mechanics, we tie the entropy of circuits of a given functionality and fixed number of gates to circuit complexity. We use thermodynamic relations to connect the quantity analogous to the equilibrium temperature to the exponent describing the exponential growth of the number of distinct functionalities as a function of complexity. This connection is intimately related to the finite compressibility of typical circuits. Finally, we use the thermodynamic approach to formulate a framework for the obfuscation of programs of arbitrary length -- an important problem in cryptography -- as thermalization through recursive mixing of neighboring sections of a circuit, which can viewed as the mixing of two containers with ``gases of gates''. This recursive process equilibrates the average complexity and leads to the saturation of the circuit entropy, while preserving functionality of the overall circuit. The thermodynamic arguments hinge on ergodicity in the space of circuits which we conjecture is limited to disconnected ergodic sectors due to fragmentation. The notion of fragmentation has important implications for the problem of circuit obfuscation as it implies that there are circuits with same size and functionality that cannot be connected via local moves. Furthermore, we argue that fragmentation is unavoidable unless the complexity classes NP and coNP coincide, a statement that implies the collapse of the polynomial hierarchy of complexity theory to its first level.
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