Enabling and interpreting hyper-differential sensitivity analysis for Bayesian inverse problems

Inverse problems constrained by partial differential equations (PDEs) play a critical role in model development and calibration. In many applications, there are multiple uncertain parameters in a model which must be estimated. Although the Bayesian formulation is attractive for such problems, computational cost and high dimensionality frequently prohibit a thorough exploration of the parametric uncertainty. A common approach is to reduce the dimension by fixing some parameters (which we will call auxiliary parameters) to a best estimate and using techniques from PDE-constrained optimization to approximate properties of the Bayesian posterior distribution. For instance, the maximum a posteriori probability (MAP) and the Laplace approximation of the posterior covariance can be computed. In this article, we propose using hyper-differential sensitivity analysis (HDSA) to assess the sensitivity of the MAP point to changes in the auxiliary parameters. We establish an interpretation of HDSA as correlations in the posterior distribution. Foundational assumptions for HDSA require satisfaction of the optimality conditions which are not always feasible or appropriate as a result of ill-posedness in the inverse problem. We introduce novel theoretical and computational approaches to justify and enable HDSA for ill-posed inverse problems by projecting the sensitivities on likelihood informed subspaces and defining a posteriori updates. Our proposed framework is demonstrated on a nonlinear multi-physics inverse problem motivated by estimation of spatially heterogenous material properties in the presence of spatially distributed parametric modeling uncertainties.Comment: 31 page

A hybrid global surrogate modeling software for nuclear reactor cross section estimation

Nuclear fuel cycle (NFC) simulators track the amount and composition of materials as they move through facilities such as mines, fuel fabrication plants, and nuclear reactors. A major task of a NFC simulator is to calculate the evolution of compositions of batches of nuclear materials as they are transmuted in reactors, decay, and are blended with other batches to create reactor fuel or be reprocessed or disposed. Codes used for NFC simulation that utilize intermediate data saved in databases which are calculated ahead of time are attractive since their fidelity can be improved by investing more resources in expanding their databases. Shifting the computational work ahead of the reactor simulation like this allows the fidelity to be improved without sacrificing runtime computational cost. This dissertation describes a method that attempts to maximize the fidelity increase per unit time invested during this precomputation step. Unlike previous work in the reactor simulation field, this methodology does not limit the number and type of runtime simulation inputs. NUDGE (NUclear Database GEneration software) is an implementation of this methodology. The methodology has two main steps where new data is added to databases. First is exploration, where inputs to the database are selected to be as uniformly distributed as possible within the problem input domain. Second step is exploitation, where output information is utilized to inform the selection of the next point to run. An improvement to exploitation, named Voronoi Cell Adjustment, is described in this dissertation and implemented in NUDGE. This improvement has been shown to benefit the average fidelity increase during database building. A study of the scaling of the methodology, a comparison of error metrics, and an exploration of optimal values for several key parameters in the methodology are presented. NUDGE has also been used to create a global surrogate model of a NFC simulation software (named XSgen). This model shows better performance compared to models generated by other established methods under equal constraints.Mechanical Engineerin

Multilevel optimization in infinity norm and associated stopping criteria

Cette thèse se concentre sur l'étude d'un algorithme multi niveaux de régions de confiance en norme infinie, conçu pour la résolution de problèmes d'optimisation non linéaires de grande taille pouvant être soumis a des contraintes de bornes. L'étude est réalisée tant sur le plan théorique que numérique. L'algorithme RMTR∞ que nous étudions ici a été élaboré a partir de l'algorithme présente par Gratton, Sartenaer et Toint (2008b), et modifie d'abord en remplaçant l'usage de la norme Euclidienne par une norme infinie, et ensuite en l'adaptant a la résolution de problèmes de minimisation soumis a des contraintes de bornes. Dans un premier temps, les spécificités du nouvel algorithme sont exposées et discutées. De plus, l'algorithme est démontré globalement convergent au sens de Conn, Gould et Toint (2000), c'est-a-dire convergent vers un minimum local au départ de tout point admissible. D'autre part, il est démontre que la propriété d'identification des contraintes actives des méthodes de régions de confiance basées sur l'utilisation d'un point de Cauchy peut être étendue a tout solveur interne respectant une décroissance suffisante. En conséquence, cette propriété d'identification est aussi respectée par une variante particulière du nouvel algorithme. Par la suite, nous étudions différents critères d'arrêt pour les algorithmes d'optimisation avec contraintes de bornes afin de déterminer le sens et les avantages de chacun, et ce pour pouvoir choisir aisément celui qui convient le mieux a certaines situations. En particulier, les critères d'arrêts sont analyses en termes d'erreur inverse (backward erreur), tant au sens classique du terme (avec l'usage d'une norme produit) que du point de vue de l'optimisation multicritères. Enfin, un algorithme pratique est mis en place, utilisant en particulier une technique similaire au lissage de Gauss-Seidel comme solveur interne. Des expérimentations numériques sont réalisées sur une version FORTRAN 95 de l'algorithme. Elles permettent d'une part de définir un panel de paramètres efficaces par défaut et, d'autre part, de comparer le nouvel algorithme a d'autres algorithmes classiques d'optimisation, comme la technique de raffinement de maillage ou la méthode du gradient conjugue, sur des problèmes avec et sans contraintes de bornes. Ces comparaisons numériques semblent donner l'avantage à l'algorithme multi niveaux, en particulier sur les cas peu non-linéaires, comportement attendu de la part d'un algorithme inspire des techniques multi grilles. En conclusion, l'algorithme de région de confiance multi niveaux présente dans cette thèse est une amélioration du précédent algorithme de cette classe d'une part par l'usage de la norme infinie et d'autre part grâce a son traitement de possibles contraintes de bornes. Il est analyse tant sur le plan de la convergence que de son comportement vis-à-vis des bornes, ou encore de la définition de son critère d'arrêt. Il montre en outre un comportement numérique prometteur. ABSTRACT : This thesis concerns the study of a multilevel trust-region algorithm in infinity norm, designed for the solution of nonlinear optimization problems of high size, possibly submitted to bound constraints. The study looks at both theoretical and numerical sides. The multilevel algorithm RMTR∞ that we study has been developed on the basis of the algorithm created by Gratton, Sartenaer and Toint (2008b), which was modified first by replacing the use of the Euclidean norm by the infinity norm and also by adapting it to solve bound-constrained problems. In a first part, the main features of the new algorithm are exposed and discussed. The algorithm is then proved globally convergent in the sense of Conn, Gould and Toint (2000), which means that it converges to a local minimum when starting from any feasible point. Moreover, it is shown that the active constraints identification property of the trust-region methods based on the use of a Cauchy step can be extended to any internal solver that satisfies a sufficient decrease property. As a consequence, this identification property also holds for a specific variant of our new algorithm. Later, we study several stopping criteria for nonlinear bound-constrained algorithms, in order to determine their meaning and their advantages from specific points of view, and such that we can choose easily the one that suits best specific situations. In particular, the stopping criteria are examined in terms of backward error analysis, which has to be understood both in the usual meaning (using a product norm) and in a multicriteria optimization framework. In the end, a practical algorithm is set on, that uses a Gauss-Seidel-like smoothing technique as an internal solver. Numerical tests are run on a FORTRAN 95 version of the algorithm in order to define a set of efficient default parameters for our method, as well as to compare the algorithm with other classical algorithms like the mesh refinement technique and the conjugate gradient method, on both unconstrained and bound-constrained problems. These comparisons seem to give the advantage to the designed multilevel algorithm, particularly on nearly quadratic problems, which is the behavior expected from an algorithm inspired by multigrid techniques. In conclusion, the multilevel trust-region algorithm presented in this thesis is an improvement of the previous algorithm of this kind because of the use of the infinity norm as well as because of its handling of bound constraints. Its convergence, its behavior concerning the bounds and the definition of its stopping criteria are studied. Moreover, it shows a promising numerical behavior

Space mapping for optimal control of partial differential equations

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