The use of transfer learning within Bayesian optimization addresses the disadvantages of the so-called \textit{cold start} problem by using source data to aid in the optimization of a target problem. We present a method that leverages an ensemble of surrogate models using transfer learning and integrates it in a constrained Bayesian optimization framework. We identify challenges particular to aircraft design optimization related to heterogeneous design variables and constraints. We propose the use of a partial-least-squares dimension reduction algorithm to address design space heterogeneity, and a \textit{meta} data surrogate selection method to address constraint heterogeneity. Numerical benchmark problems and an aircraft conceptual design optimization problem are used to demonstrate the proposed methods. Results show significant improvement in convergence in early optimization iterations compared to standard Bayesian optimization, with improved prediction accuracy for both objective and constraint surrogate models.

We introduce Neural Optimal Design of Experiments, a learning-based framework for optimal experimental design in inverse problems that avoids classical bilevel optimization and indirect sparsity regularization. NODE jointly trains a neural reconstruction model and a fixed-budget set of continuous design variables representing sensor locations, sampling times, or measurement angles, within a single optimization loop. By optimizing measurement locations directly rather than weighting a dense grid of candidates, the proposed approach enforces sparsity by design, eliminates the need for l1 tuning, and substantially reduces computational complexity. We validate NODE on an analytically tractable exponential growth benchmark, on MNIST image sampling, and illustrate its effectiveness on a real world sparse view X ray CT example. In all cases, NODE outperforms baseline approaches, demonstrating improved reconstruction accuracy and task-specific performance.

Effective airfoil geometry optimization requires exploring a diverse range of designs using as few design variables as possible. This study introduces AirDbM, a Design-by-Morphing (DbM) approach specialized for airfoil optimization that systematically reduces design-space dimensionality. AirDbM selects an optimal set of 12 baseline airfoils from the UIUC airfoil database, which contains over 1,600 shapes, by sequentially adding the baseline that most increases the design capacity. With these baselines, AirDbM reconstructs 99 % of the database with a mean absolute error below 0.005, which matches the performance of a previous DbM approach that used more baselines. In multi-objective aerodynamic optimization, AirDbM demonstrates rapid convergence and achieves a Pareto front with a greater hypervolume than that of the previous larger-baseline study, where new Pareto-optimal solutions are discovered with enhanced lift-to-drag ratios at moderate stall tolerances. Furthermore, AirDbM demonstrates outstanding adaptability for reinforcement learning (RL) agents in generating airfoil geometry when compared to conventional airfoil parameterization methods, implying the broader potential of DbM in machine learning-driven design.

Bayesian optimization has become widely popular across various experimental sciences due to its favorable attributes: it can handle noisy data, perform well with relatively small datasets, and provide adaptive suggestions for sequential experimentation. While still in its infancy, Bayesian optimization has recently gained traction in bioprocess engineering. However, experimentation with biological systems is highly complex and the resulting experimental uncertainty requires specific extensions to classical Bayesian optimization. Moreover, current literature often targets readers with a strong statistical background, limiting its accessibility for practitioners. In light of these developments, this review has two aims: first, to provide an intuitive and practical introduction to Bayesian optimization; and second, to outline promising application areas and open algorithmic challenges, thereby highlighting opportunities for future research in machine learning.

Simulation-based problems involving mixed-variable inputs frequently feature domains that are hierarchical, conditional, heterogeneous, or tree-structured. These characteristics pose challenges for data representation, modeling, and optimization. This paper reviews extensive literature on these structured input spaces and proposes a unified framework that generalizes existing approaches. In this framework, input variables may be continuous, integer, or categorical. A variable is described as meta if its value governs the presence of other decreed variables, enabling the modeling of conditional and hierarchical structures. We further introduce the concept of partially-decreed variables, whose activation depends on contextual conditions. To capture these inter-variable hierarchical relationships, we introduce design space graphs, combining principles from feature modeling and graph theory. This allows the definition of general hierarchical domains suitable for describing complex system architectures. The framework supports the use of surrogate models over such domains and integrates hierarchical kernels and distances for efficient modeling and optimization. The proposed methods are implemented in the open-source Surrogate Modeling Toolbox (SMT 2.0), and their capabilities are demonstrated through applications in Bayesian optimization for complex system design, including a case study in green aircraft architecture.

The exploration of novel architectures requires physics-based simulation due to a lack of prior experience to start from, which introduces two specific challenges for optimization algorithms: evaluations become more expensive (in time) and evaluations might fail. The former challenge is addressed by Surrogate-Based Optimization (SBO) algorithms, in particular Bayesian Optimization (BO) using Gaussian Process (GP) models. An overview is provided of how BO can deal with challenges specific to architecture optimization, such as design variable hierarchy and multiple objectives: specific measures include ensemble infills and a hierarchical sampling algorithm. Evaluations might fail due to non-convergence of underlying solvers or infeasible geometry in certain areas of the design space. Such failed evaluations, also known as hidden constraints, pose a particular challenge to SBO/BO, as the surrogate model cannot be trained on empty results. This work investigates various strategies for satisfying hidden constraints in BO algorithms. Three high-level strategies are identified: rejection of failed points from the training set, replacing failed points based on viable (non-failed) points, and predicting the failure region. Through investigations on a set of test problems including a jet engine architecture optimization problem, it is shown that best performance is achieved with a mixed-discrete GP to predict the Probability of Viability (PoV), and by ensuring selected infill points satisfy some minimum PoV threshold. This strategy is demonstrated by solving a jet engine architecture problem that features at 50% failure rate and could not previously be solved by a BO algorithm. The developed BO algorithm and used test problems are available in the open-source Python library SBArchOpt.

Metastructured auxetic patches, characterized by negative Poisson's ratios, offer unique mechanical properties that closely resemble the behavior of human tissues and organs. As a result, these patches have gained significant attention for their potential applications in organ repair and tissue regeneration. This study focuses on neural networks-based computational modeling of auxetic patches with a sinusoidal metastructure fabricated from silk fibroin, a bio-inspired material known for its biocompatibility and strength. The primary objective of this research is to introduce a novel, data-driven framework for patch design. To achieve this, we conducted experimental fabrication and mechanical testing to determine material properties and validate the corresponding finite element models. Finite element simulations were then employed to generate the necessary data, while greedy sampling, an active learning technique, was utilized to reduce the computational cost associated with data labeling. Two neural networks were trained to accurately predict Poisson's ratios and stresses for strains up to 15\%, respectively. Both models achieved $R^2$ scores exceeding 0.995, which indicates highly reliable predictions. Building on this, we developed a neural network-based design model capable of tailoring patch designs to achieve specific mechanical properties. This model demonstrated superior performance when compared to traditional optimization methods, such as genetic algorithms, by providing more efficient and precise design solutions. The proposed framework represents a significant advancement in the design of bio-inspired metastructures for medical applications, paving the way for future innovations in tissue engineering and regenerative medicine.

Bayesian optimisation is an adaptive sampling strategy for constructing a Gaussian process surrogate to emulate a black-box computational model with the aim of efficiently searching for the global minimum. However, Gaussian processes have limited applicability for engineering problems with many design variables. Their scalability can be significantly improved by identifying a low-dimensional vector of latent variables that serve as inputs to the Gaussian process. In this paper, we introduce a multi-view learning strategy that considers both the input design variables and output data representing the objective or constraint functions, to identify a low-dimensional space of latent variables. Adopting a fully probabilistic viewpoint, we use probabilistic partial least squares (PPLS) to learn an orthogonal mapping from the design variables to the latent variables using training data consisting of inputs and outputs of the black-box computational model. The latent variables and posterior probability densities of the probabilistic partial least squares and Gaussian process models are determined sequentially and iteratively, with retraining occurring at each adaptive sampling iteration. We compare the proposed probabilistic partial least squares Bayesian optimisation (PPLS-BO) strategy to its deterministic counterpart, partial least squares Bayesian optimisation (PLS-BO), and classical Bayesian optimisation, demonstrating significant improvements in convergence to the global minimum.

This paper presents a hierarchical, performance-based framework for the design optimization of multi-fingered soft grippers. To address the need for systematically defined performance indices, the framework structures the optimization process into three integrated layers: Task Space, Motion Space, and Design Space. In the Task Space, performance indices are defined as core objectives, while the Motion Space interprets these into specific movement primitives. Finally, the Design Space applies parametric and topological optimization techniques to refine the geometry and material distribution of the system, achieving a balanced design across key performance metrics. The framework's layered structure enhances SG design, ensuring balanced performance and scalability for complex tasks and contributing to broader advancements in soft robotics.

As a key task in machine learning, data classification is essentially to find a suitable coordinate system to represent data features of different classes of samples. This paper proposes the mutual-energy inner product optimization method for constructing a feature coordinate system. First, by analyzing the solution space and eigenfunctions of partial differential equations describing a non-uniform membrane, the mutual-energy inner product is defined. Second, by expressing the mutual-energy inner product as a series of eigenfunctions, it shows a significant advantage of enhancing low-frequency features and suppressing high-frequency noise, compared with the Euclidean inner product. And then, a mutual-energy inner product optimization model is built to extract data features, and convexity and concavity properties of its objective function are discussed. Next, by combining the finite element method, a stable and efficient sequential linearization algorithm is constructed to solve the optimization model. This algorithm only solves equations including positive definite symmetric matrix and linear programming with a few constraints, and its vectorized implementation is discussed. Finally, the mutual-energy inner product optimization method is used to construct feature coordinates, and multi-class Gaussian classifiers are trained on the MINST training set. Good prediction results of Gaussian classifiers are achieved on the MINST test set.