MATSuMoTo: The MATLAB Surrogate Model Toolbox For Computationally Expensive Black-Box Global Optimization Problems

MATSuMoTo is the MATLAB Surrogate Model Toolbox for computationally expensive, black-box, global optimization problems that may have continuous, mixed-integer, or pure integer variables. Due to the black-box nature of the objective function, derivatives are not available. Hence, surrogate models are used as computationally cheap approximations of the expensive objective function in order to guide the search for improved solutions. Due to the computational expense of doing a single function evaluation, the goal is to find optimal solutions within very few expensive evaluations. The multimodality of the expensive black-box function requires an algorithm that is able to search locally as well as globally. MATSuMoTo is able to address these challenges. MATSuMoTo offers various choices for surrogate models and surrogate model mixtures, initial experimental design strategies, and sampling strategies. MATSuMoTo is able to do several function evaluations in parallel by exploiting MATLAB's Parallel Computing Toolbox.Comment: 13 pages, 7 figure

Fast stable direct fitting and smoothness selection for Generalized Additive Models

Existing computationally efficient methods for penalized likelihood GAM fitting employ iterative smoothness selection on working linear models (or working mixed models). Such schemes fail to converge for a non-negligible proportion of models, with failure being particularly frequent in the presence of concurvity. If smoothness selection is performed by optimizing `whole model' criteria these problems disappear, but until now attempts to do this have employed finite difference based optimization schemes which are computationally inefficient, and can suffer from false convergence. This paper develops the first computationally efficient method for direct GAM smoothness selection. It is highly stable, but by careful structuring achieves a computational efficiency that leads, in simulations, to lower mean computation times than the schemes based on working-model smoothness selection. The method also offers a reliable way of fitting generalized additive mixed models

Accelerating Asymptotically Exact MCMC for Computationally Intensive Models via Local Approximations

We construct a new framework for accelerating Markov chain Monte Carlo in posterior sampling problems where standard methods are limited by the computational cost of the likelihood, or of numerical models embedded therein. Our approach introduces local approximations of these models into the Metropolis-Hastings kernel, borrowing ideas from deterministic approximation theory, optimization, and experimental design. Previous efforts at integrating approximate models into inference typically sacrifice either the sampler's exactness or efficiency; our work seeks to address these limitations by exploiting useful convergence characteristics of local approximations. We prove the ergodicity of our approximate Markov chain, showing that it samples asymptotically from the \emph{exact} posterior distribution of interest. We describe variations of the algorithm that employ either local polynomial approximations or local Gaussian process regressors. Our theoretical results reinforce the key observation underlying this paper: when the likelihood has some \emph{local} regularity, the number of model evaluations per MCMC step can be greatly reduced without biasing the Monte Carlo average. Numerical experiments demonstrate multiple order-of-magnitude reductions in the number of forward model evaluations used in representative ODE and PDE inference problems, with both synthetic and real data.Comment: A major update of the theory and example

Towards efficient multiobjective optimization: multiobjective statistical criterions

The use of Surrogate Based Optimization (SBO) is widely spread in engineering design to reduce the number of computational expensive simulations. However, "real-world" problems often consist of multiple, conflicting objectives leading to a set of equivalent solutions (the Pareto front). The objectives are often aggregated into a single cost function to reduce the computational cost, though a better approach is to use multiobjective optimization methods to directly identify a set of Pareto-optimal solutions, which can be used by the designer to make more efficient design decisions (instead of making those decisions upfront). Most of the work in multiobjective optimization is focused on MultiObjective Evolutionary Algorithms (MOEAs). While MOEAs are well-suited to handle large, intractable design spaces, they typically require thousands of expensive simulations, which is prohibitively expensive for the problems under study. Therefore, the use of surrogate models in multiobjective optimization, denoted as MultiObjective Surrogate-Based Optimization (MOSBO), may prove to be even more worthwhile than SBO methods to expedite the optimization process. In this paper, the authors propose the Efficient Multiobjective Optimization (EMO) algorithm which uses Kriging models and multiobjective versions of the expected improvement and probability of improvement criterions to identify the Pareto front with a minimal number of expensive simulations. The EMO algorithm is applied on multiple standard benchmark problems and compared against the well-known NSGA-II and SPEA2 multiobjective optimization methods with promising results

Optimizing Photonic Nanostructures via Multi-fidelity Gaussian Processes

We apply numerical methods in combination with finite-difference-time-domain (FDTD) simulations to optimize transmission properties of plasmonic mirror color filters using a multi-objective figure of merit over a five-dimensional parameter space by utilizing novel multi-fidelity Gaussian processes approach. We compare these results with conventional derivative-free global search algorithms, such as (single-fidelity) Gaussian Processes optimization scheme, and Particle Swarm Optimization---a commonly used method in nanophotonics community, which is implemented in Lumerical commercial photonics software. We demonstrate the performance of various numerical optimization approaches on several pre-collected real-world datasets and show that by properly trading off expensive information sources with cheap simulations, one can more effectively optimize the transmission properties with a fixed budget.Comment: NIPS 2018 Workshop on Machine Learning for Molecules and Materials. arXiv admin note: substantial text overlap with arXiv:1811.0075

How to Solve Classification and Regression Problems on High-Dimensional Data with a Supervised Extension of Slow Feature Analysis

Supervised learning from high-dimensional data, e.g., multimedia data, is a challenging task. We propose an extension of slow feature analysis (SFA) for supervised dimensionality reduction called graph-based SFA (GSFA). The algorithm extracts a label-predictive low-dimensional set of features that can be post-processed by typical supervised algorithms to generate the final label or class estimation. GSFA is trained with a so-called training graph, in which the vertices are the samples and the edges represent similarities of the corresponding labels. A new weighted SFA optimization problem is introduced, generalizing the notion of slowness from sequences of samples to such training graphs. We show that GSFA computes an optimal solution to this problem in the considered function space, and propose several types of training graphs. For classification, the most straightforward graph yields features equivalent to those of (nonlinear) Fisher discriminant analysis. Emphasis is on regression, where four different graphs were evaluated experimentally with a subproblem of face detection on photographs. The method proposed is promising particularly when linear models are insufficient, as well as when feature selection is difficult