When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design.

Explainable AI (XAI) is a rapidly growing domain with a myriad of proposed methods as well as metrics aiming to evaluate their efficacy. However, current studies are often of limited scope, examining only a handful of XAI methods and ignoring underlying design parameters for performance, such as the model architecture or the nature of input data. Moreover, they often rely on one or a few metrics and neglect thorough validation, increasing the risk of selection bias and ignoring discrepancies among metrics. These shortcomings leave practitioners confused about which method to choose for their problem. In response, we introduce LATEC, a large-scale benchmark that critically evaluates 17 prominent XAI methods using 20 distinct metrics.

The widespread use of neural surrogates in automotive aerodynamics, enabled by datasets such as DrivAerML and DrivAerNet++, has primarily focused on bluff-body flows with large wakes. Extending these methods to aerospace, particularly in the transonic regime, remains challenging due to the high level of non-linearity of compressible flows and 3D effects such as wingtip vortices. Existing aerospace datasets predominantly focus on 2D airfoils, neglecting these critical 3D phenomena. To address this gap, we present a new dataset of CFD simulations for 3D wings in the transonic regime. The dataset comprises volumetric and surface-level fields for around $30,000$ samples with unique geometry and inflow conditions. This allows computation of lift and drag coefficients, providing a foundation for data-driven aerodynamic optimization of the drag-lift Pareto front. We evaluate several state-of-the-art neural surrogates on our dataset, including Transolver and AB-UPT, focusing on their out-of-distribution (OOD) generalization over geometry and inflow variations. AB-UPT demonstrates strong performance for transonic flowfields and reproduces physically consistent drag-lift Pareto fronts even for unseen wing configurations. Our results demonstrate that AB-UPT can approximate drag-lift Pareto fronts for unseen geometries, highlighting its potential as an efficient and effective tool for rapid aerodynamic design exploration. To facilitate future research, we open-source our dataset at https://huggingface.co/datasets/EmmiAI/Emmi-Wing.

Deterministic Lateral Displacement (DLD) devices are widely used in microfluidics for label-free, size-based separation of particles and cells, with particular promise in isolating circulating tumor cells (CTCs) for early cancer diagnostics. This study focuses on the optimization of DLD design parameters, such as row shift fraction, post size, and gap distance, to enhance the selective isolation of lung cancer cells based on their physical properties. To overcome the challenges of rare CTC detection and reduce reliance on computationally intensive simulations, machine learning models including gradient boosting, k-nearest neighbors, random forest, and multilayer perceptron (MLP) regressors are employed. Trained on a large, numerically validated dataset, these models predict particle trajectories and identify optimal device configurations, enabling high-throughput and cost-effective DLD design. Beyond trajectory prediction, the models aid in isolating critical design variables, offering a systematic, data-driven framework for automated DLD optimization. This integrative approach advances the development of scalable and precise microfluidic systems for cancer diagnostics, contributing to the broader goals of early detection and personalized medicine.

Various methods for robot design optimization have been developed so far. These methods are diverse, ranging from numerical optimization to black-box optimization. While numerical optimization is fast, it is not suitable for cases involving complex structures or discrete values, leading to frequent use of black-box optimization instead. However, black-box optimization suffers from low sampling efficiency and takes considerable sampling iterations to obtain good solutions. In this study, we propose a method to enhance the efficiency of robot body design based on black-box optimization by utilizing large language models (LLMs). In parallel with the sampling process based on black-box optimization, sampling is performed using LLMs, which are provided with problem settings and extensive feedback. We demonstrate that this method enables more efficient exploration of design solutions and discuss its characteristics and limitations.

Gradient-based optimization of engineering designs is limited by non-differentiable components in the typical computer-aided engineering (CAE) workflow, which calculates performance metrics from design parameters. While gradient-based methods could provide noticeable speed-ups in high-dimensional design spaces, codes for meshing, physical simulations, and other common components are not differentiable even if the math or physics underneath them is. We propose replacing non-differentiable pipeline components with surrogate models which are inherently differentiable. Using a toy example of aerodynamic shape optimization, we demonstrate an end-to-end differentiable pipeline where a 3D U-Net full-field surrogate replaces both meshing and simulation steps by training it on the mapping between the signed distance field (SDF) of the shape and the fields of interest. This approach enables gradient-based shape optimization without the need for differentiable solvers, which can be useful in situations where adjoint methods are unavailable and/or hard to implement.

Designing high-performance substrate-integrated waveguide (SIW) filters with both closely spaced and widely separated resonances is challenging. Consequently, there is a growing need for robust methods that reduce reliance on time-consuming electromagnetic (EM) simulations. In this study, a deep learning-based framework was developed and validated for the inverse design of multi-mode SIW filters with both closely spaced and widely separated resonances. A series of SIW filters were designed, fabricated, and experimentally evaluated. A three-stage deep learning framework was implemented, consisting of a Feedforward Inverse Model (FIM), a Hybrid Inverse-Forward Residual Refinement Network (HiFR\textsuperscript{2}-Net), and an Iterative Residual Correction Network (IRC-Net). The design methodology and performance of each model were systematically analyzed. Notably, IRC-Net outperformed both FIM and HiFR\textsuperscript{2}-Net, achieving systematic error reduction over five correction iterations. Experimental results showed a reduction in mean squared error (MSE) from 0.00191 to 0.00146 and mean absolute error (MAE) from 0.0262 to 0.0209, indicating improved accuracy and convergence. The proposed framework demonstrates the capability to enable robust, accurate, and generalizable inverse design of complex microwave filters with minimal simulation cost. This approach is expected to facilitate rapid prototyping of advanced filter designs and could extend to other high-frequency components in microwave and millimeter-wave technologies.

When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design.