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ⓘ Choose between single and multi-objective optimization based on your project needs. Single objective optimization targets one primary goal (e.g. maximize the strength of a material), while multi-objective optimization considers several objectives simultaneously (e.g. maximize the strength of a material while minimizing synthesis cost). Select the option that best aligns with your optimization goals and problem complexity.
ⓘ Choose between frequentist and fully bayesian implementations of the gaussian process (GP) surrogate model. The frequentist GP model, which is often the default in BO packages, offers efficiency and speed. The fully Bayesian GP models GP parameters as random variables through MCMC estimation, providing a deeper exploration of uncertainty. The fully bayesian treatment has historically provided better closed loop Bayesian optimization performance, but comes at the cost of higher computational demand. Consider your computational resources and the complexity of your optimization task when making your selection. This option asks you to choose between 'Default' and 'FullyBayesian', where, depending on the other options, 'Default' may be Noisy Gaussian Process Expected Improvement (NGPEI), Noisy Expected Hypervolume Improvement (NEHVI), etc.
ⓘ Choose whether to fit the surrogate model to previous data before starting the optimization process. Including historical data may give your model a better starting place and potentially speed up convergence. Conversely, excluding existing data means starting the optimization from scratch, which might be preferred in scenarios where historical data could introduce bias or noise into the optimization process. Consider the relevance and reliability of your existing data when making your selection.
ⓘ Choose whether to apply a sum constraint over two or more optimization variables (e.g. ensuring total allocation remains within available budget). This constraint focusses generated optimization trials on feasible candidates at the cost of flexibility. Consider whether such a constraint reflects the reality of variable interactions when selecting this option.
ⓘ Choose whether to implement an order constraint over two or more optimization variables (e.g. ensuring certain tasks precede others). This constraint focusses generated optimization trials on variable combinations that follow a specific order. Excluding the constraint offers flexibility in variable arrangements but may neglect important task sequencing or value inequality considerations. Consider whether such a constraint reflects the reality of variable interactions when selecting this option.
ⓘ Choose whether to implement a linear constraint over two or more optimization variables such that the linear combination of parameter values adheres to an inequality (e.g. 0.2*x_1 + x_2 < 0.1). This constraint focusses generated optimization trials on variable combinations that follow an enforced rule at the cost of flexibility. Consider whether such a constraint reflects the reality of variable interactions when selecting this option.
ⓘ Choose whether to include a composition constraint over two or more optimization variables such that their sum does not exceed a specified total (e.g. ensuring the mole fractions of elements in a composition sum to one). This constraint is particularly relevant to fabrication-related tasks where the quantities of components must sum to a total. Consider whether such a constraint reflects the reality of variable interactions when selecting this option.
ⓘ Choose whether to include a categorical variable in the optimization process (e.g. dark or milk chocolate chips in a cookie recipe). Including categorical variables allows choice parameters and their interaction with continuous variables to be optimized. Note that adding categorical variables can create discontinuities in the search space that are difficult to optimize over. Consider the value of adding categorical variables to the optimization task when selecting this option.
ⓘ Choose whether to apply custom thresholds to objectives in a multi-objective optimization problem (e.g. a minimum acceptable strength requirement for a material). Setting a threshold on an objective guides the optimization algorithm to prioritize solutions that meet or exceed these criteria. Excluding thresholds enables greater exploration of the design space, but may produce sub-optimal solutions. Consider whether threshold values reflect the reality or expectations of your optimization task when selection this option.
ⓘ Choose whether to perform single or batch evaluations for your Bayesian optimization campaign. Single evaluations analyze one candidate solution at a time, offering precise control and adaptability after each trial at the expense of more compute time. Batch evaluations, however, process several solutions in parallel, significantly reducing the number of optimization cycles but potentially diluting the specificity of adjustments. Batch evaluation is helpful in scenarios where it is advantageous to test several solutions simultaneously. Consider the nature of your evaluation tool when selecting between the two options.