Futility Analysis in the Cross-Validation of Machine Learning Models

Many machine learning models have important structural tuning parameters that cannot be directly estimated from the data. The common tactic for setting these parameters is to use resampling methods, such as cross--validation or the bootstrap, to evaluate a candidate set of values and choose the best based on some pre--defined criterion. Unfortunately, this process can be time consuming. However, the model tuning process can be streamlined by adaptively resampling candidate values so that settings that are clearly sub-optimal can be discarded. The notion of futility analysis is introduced in this context. An example is shown that illustrates how adaptive resampling can be used to reduce training time. Simulation studies are used to understand how the potential speed--up is affected by parallel processing techniques.Comment: 22 pages, 5 figure

Automatic surrogate model type selection during the optimization of expensive black-box problems

The use of Surrogate Based Optimization (SBO) has become commonplace for optimizing expensive black-box simulation codes. A popular SBO method is the Efficient Global Optimization (EGO) approach. However, the performance of SBO methods critically depends on the quality of the guiding surrogate. In EGO the surrogate type is usually fixed to Kriging even though this may not be optimal for all problems. In this paper the authors propose to extend the well-known EGO method with an automatic surrogate model type selection framework that is able to dynamically select the best model type (including hybrid ensembles) depending on the data available so far. Hence, the expected improvement criterion will always be based on the best approximation available at each step of the optimization process. The approach is demonstrated on a structural optimization problem, i.e., reducing the stress on a truss-like structure. Results show that the proposed algorithm consequently finds better optimums than traditional kriging-based infill optimization