Bayesian optimization (BO) protocol based on Active Learning (AL) principles
has garnered significant attention due to its ability to optimize black-box
objective functions efficiently. This capability is a prerequisite for guiding
autonomous and high-throughput materials design and discovery processes.
However, its application in materials science, particularly for novel alloy
designs with multiple targeted properties, remains limited. This limitation is
due to the computational complexity and the lack of reliable and robust
acquisition functions for multiobjective optimization. In recent years,
expected hypervolume-based geometrical acquisition functions have demonstrated
superior performance and speed compared to other multiobjective optimization
algorithms, such as Thompson Sampling Efficient Multiobjective Optimization
(TSEMO), Pareto Efficient Global Optimization (parEGO), etc. This work compares
several state-of-the-art multiobjective BO acquisition functions, i.e.,
parallel expected hypervolume improvement (qEHVI), noisy parallel expected
hypervolume improvement (qNEHVI), parallel Pareto efficient global optimization
(parEGO), and parallel noisy Pareto efficient global optimization (qNparEGO)
for the multiobjective optimization of physical properties in multi-component
alloys. We demonstrate the impressive performance of the qEHVI acquisition
function in finding the optimum Pareto front in 1-, 2-, and 3-objective
Aluminium alloy optimization problems within a limited evaluation budget and
reasonable computational cost. In addition, we discuss the role of different
surrogate model optimization methods from a computational cost and efficiency
perspective.