Journal of Medical Internet Research - International Scientific Journal for Medical Research, Information and Communication on the Internet

Bayesian optimisation is a statistical method that efficiently models and optimises expensive “black-box” functions. This review considers the application of Bayesian optimisation to experimental design, in comparison to existing Design of Experiments (DOE) methods. Solutions are surveyed for a range of core issues in experimental design including: the incorporation of prior knowledge, high dimensional optimisation, constraints, batch evaluation, multiple objectives, multi-fidelity data, and mixed variable types.

The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative method which uses machine learning to optimise process development, incorporating multiple qualitative and quantitative objectives. We demonstrate the method with a novel fluid processing platform for synthesis of short polymer fibers, and show how the synthesis process can be efficiently directed to achieve material and process objectives.

Scaling Bayesian optimization to high dimensions is challenging task as the global optimization of high-dimensional acquisition function can be expensive and often infeasible. Existing methods depend either on limited “active” variables or the additive form of the objective function. We propose a new method for high-dimensional Bayesian optimization, that uses a drop-out strategy to optimize only a subset of variables at each iteration. We derive theoretical bounds for the regret and show how it can inform the derivation of our algorithm. We demonstrate the efficacy of our algorithms for optimization on two benchmark functions and two real-world applications - training cascade classifiers and optimizing alloy composition.

Hyperparameters play a crucial role in the model selection of machine learning algorithms. Tuning these hyperparameters can be exhaustive when the data is large. Bayesian optimisation has emerged as an efficient tool for hyperparameter tuning of machine learning algorithms. In this paper, we propose a novel framework for tuning the hyperparameters for big data using Bayesian optimisation. We divide the big data into chunks and generate hyperparameter configurations for the chunks using the standard Bayesian optimisation. We utilise this information from the chunks for hyperparameter tuning on big data using a transfer learning setting. We evaluate the performance of the proposed method on the task of tuning hyperparameters of two machine learning algorithms. We show that our method achieves the best available hyperparameter configuration within less computational time compared to the state-of-art hyperparameter tuning methods.