Adhesive joints are increasingly used in industry for a wide variety of applications because of their favorable characteristics such as high strength-to-weight ratio, design flexibility, limited stress concentrations, planar force transfer, good damage tolerance, and fatigue resistance. Finding the optimal process parameters for an adhesive bonding process is challenging: the optimization is inherently multi-objective (aiming to maximize break strength while minimizing cost), constrained (the process should not result in any visual damage to the materials, and stress tests should not result in failures that are adhesion-related), and uncertain (testing the same process parameters several times may lead to different break strengths). Real-life physical experiments in the lab are expensive to perform. Traditional evolutionary approaches (such as genetic algorithms) are then ill-suited to solve the problem, due to the prohibitive amount of experiments required for evaluation. Although Bayesian optimization-based algorithms are preferred to solve such expensive problems, few methods consider the optimization of more than one (noisy) objective and several constraints at the same time. In this research, we successfully applied specific machine learning techniques (Gaussian Process Regression) to emulate the objective and constraint functions based on a limited amount of experimental data. The techniques are embedded in a Bayesian optimization algorithm, which succeeds in detecting Pareto-optimal process settings in a highly efficient way (i.e., requiring a limited number of physical experiments).

We present Parallel Feasible Pareto Frontier Entropy Search ($\{\text{PF}\}^2$ES) -- a novel information-theoretic acquisition function for multi-objective Bayesian optimization supporting unknown constraints and batch query. Due to the complexity of characterizing the mutual information between candidate evaluations and (feasible) Pareto frontiers, existing approaches must either employ crude approximations that significantly hamper their performance or rely on expensive inference schemes that substantially increase the optimization's computational overhead. By instead using a variational lower bound, $\{\text{PF}\}^2$ES provides a low-cost and accurate estimate of the mutual information. We benchmark $\{\text{PF}\}^2$ES against other information-theoretic acquisition functions, demonstrating its competitive performance for optimization across synthetic and real-world design problems.

We present Trieste, an open-source Python package for Bayesian optimization and active learning benefiting from the scalability and efficiency of TensorFlow. Our library enables the plug-and-play of popular TensorFlow-based models within sequential decision-making loops, e.g. Gaussian processes from GPflow or GPflux, or neural networks from Keras. This modular mindset is central to the package and extends to our acquisition functions and the internal dynamics of the decision-making loop, both of which can be tailored and extended by researchers or engineers when tackling custom use cases. Trieste is a research-friendly and production-ready toolkit backed by a comprehensive test suite, extensive documentation, and available at https://github.com/secondmind-labs/trieste.

A novel Python framework for Bayesian optimization known as GPflowOpt is introduced. The package is based on the popular GPflow library for Gaussian processes, leveraging the benefits of TensorFlow including automatic differentiation, parallelization and GPU computations for Bayesian optimization. Design goals focus on a framework that is easy to extend with custom acquisition functions and models. The framework is thoroughly tested and well documented, and provides scalability. The current released version of GPflowOpt includes some standard single-objective acquisition functions, the state-of-the-art max-value entropy search, as well as a Bayesian multi-objective approach. Finally, it permits easy use of custom modeling strategies implemented in GPflow.

Student-$t$ processes have recently been proposed as an appealing alternative non-parameteric function prior. They feature enhanced flexibility and predictive variance. In this work the use of Student-$t$ processes are explored for multi-objective Bayesian optimization. In particular, an analytical expression for the hypervolume-based probability of improvement is developed for independent Student-$t$ process priors of the objectives. Its effectiveness is shown on a multi-objective optimization problem which is known to be difficult with traditional Gaussian processes.

When approximating a black-box function, sampling with active learning focussing on regions with non-linear responses tends to improve accuracy. We present the FLOLA-Voronoi method introduced previously for deterministic responses, and theoretically derive the impact of output uncertainty. The algorithm automatically puts more emphasis on exploration to provide more information to the models.

A novel efficient method for computing the Knowledge-Gradient policy for Continuous Parameters (KGCP) for deterministic optimization is derived. The differences with Expected Improvement (EI), a popular choice for Bayesian optimization of deterministic engineering simulations, are explored. Both policies and the Upper Confidence Bound (UCB) policy are compared on a number of benchmark functions including a problem from structural dynamics. It is empirically shown that KGCP has similar performance as the EI policy for many problems, but has better convergence properties for complex (multi-modal) optimization problems as it emphasizes more on exploration when the model is confident about the shape of optimal regions. In addition, the relationship between Maximum Likelihood Estimation (MLE) and slice sampling for estimation of the hyperparameters of the underlying models, and the complexity of the problem at hand, is studied.