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An exceedingly large number of scientific and engineering fields are confronted with the need for computer simulations to study complex, real world phenomena or solve challenging design problems. However, due to the computational cost of these high fidelity simulations, the use of neural networks, kernel methods, and other surrogate modeling techniques have become indispensable. Surrogate models are compact and cheap to evaluate, and have proven very useful for tasks such as optimization, design space exploration, prototyping, and sensitivity analysis. Consequently, in many fields there is great interest in tools and techniques that facilitate the construction of such regression models, while minimizing the computational cost and maximizing model accuracy. This paper presents a mature, flexible, and adaptive machine learning toolkit for regression modeling and active learning to tackle these issues. The toolkit brings together algorithms for data fitting, model selection, sample selection (active learning), hyperparameter optimization, and distributed computing in order to empower a domain expert to efficiently generate an accurate model for the problem or data at hand.

Due to the scale and computational complexity of currently used simulation codes, global surrogate (metamodels) models have become indispensable tools for exploring and understanding the design space. Due to their compact formulation they are cheap to evaluate and thus readily facilitate visualization, design space exploration, rapid prototyping, and sensitivity analysis. They can also be used as accurate building blocks in design packages or larger simulation environments. Consequently, there is great interest in techniques that facilitate the construction of such approximation models while minimizing the computational cost and maximizing model accuracy. Many surrogate model types exist ( Support Vector Machines, Kriging, Neural Networks, etc.) but no type is optimal in all circumstances. Nor is there any hard theory available that can help make this choice. In this paper we present an automatic approach to the model type selection problem. We describe an adaptive global surrogate modeling environment with adaptive sampling, driven by speciated evolution. Different model types are evolved cooperatively using a Genetic Algorithm ( heterogeneous evolution) and compete to approximate the iteratively selected data. In this way the optimal model type and complexity for a given data set or simulation code can be dynamically determined. Its utility and performance is demonstrated on a number of problems where it outperforms traditional sequential execution of each model type.