We have provided baseline models, comprehensive experimental observations, and analysis to accelerate future research.

Data-driven generative models have emerged as promising approaches towards achieving efficient mechanical inverse design. However, due to prohibitively high cost in time and money, there is still lack of open-source and large-scale benchmarks in this field. It is mainly the case for airfoil inverse design, which requires to generate and edit diverse geometric-qualified and aerodynamic-qualified airfoils following the multimodal instructions, \emph{i.e.,} dragging points and physical parameters. This paper presents the open-source endeavors in airfoil inverse design, \emph{AFBench}, including a large-scale dataset with 200 thousand airfoils and high-quality aerodynamic and geometric labels, two novel and practical airfoil inverse design tasks, \emph{i.e.,} conditional generation on multimodal physical parameters, controllable editing, and comprehensive metrics to evaluate various existing airfoil inverse design methods. Our aim is to establish \emph{AFBench} as an ecosystem for training and evaluating airfoil inverse design methods, with a specific focus on data-driven controllable inverse design models by multimodal instructions capable of bridging the gap between ideas and execution, the academic research and industrial applications. We have provided baseline models, comprehensive experimental observations, and analysis to accelerate future research. Our baseline model is trained on an RTX 3090 GPU within 16 hours.

Designing physical artifacts that serve a purpose---such as tools and other functional structures---is central to engineering as well as everyday human behavior. Though automating design using machine learning has tremendous promise, existing methods are often limited by the task-dependent distributions they were exposed to during training.

Chiral photonic metasurfaces provide unique capabilities for tailoring light-matter interactions, which are essential for next-generation photonic devices. Here, we report an advanced optimization framework that combines deep learning and evolutionary algorithms to significantly improve both the design and performance of chiral photonic nanostructures. Building on previous work utilizing a three-layer perceptron reinforced learning and stochastic evolutionary algorithm with decaying changes and mass extinction for chiral photonic optimization, our study introduces a refined pipeline featuring a two-output neural network architecture to reduce the trade-off between high chiral dichroism (CD) and reflectivity. Additionally, we use an improved fitness function, and efficient data augmentation techniques. A comparative analysis between a neural network (NN)-based approach and a genetic algorithm (GA) is presented for structures of different interface pattern depth, material combinations, and geometric complexity. We demonstrate a twice higher CD and the impact of both the corner number and the refractive index contrast at the example of a GaP/air and PMMA/air metasurface as a result of superior optimization performance. Additionally, a substantial increase in the number of structures explored within limited computational resources is highlighted, with tailored spectral reflectivity suggested by our electromagnetic simulations, paving the way for chiral mirrors applicable to polarization-selective light-matter interaction studies.

High-performance concrete requires complex mix design decisions involving interdependent variables and practical constraints. While data-driven methods have improved predictive modeling for forward design in concrete engineering, inverse design remains limited, especially when some variables are fixed and only the remaining ones must be inferred. This study proposes a cooperative neural network framework for the partial inverse design of high-performance concrete. The framework integrates an imputation model with a surrogate strength predictor and learns through cooperative training. Once trained, it generates valid and performance-consistent mix designs in a single forward pass without retraining for different constraint scenarios. Compared with baseline models, including autoencoder models and Bayesian inference with Gaussian process surrogates, the proposed method achieves R-squared values of 0.87 to 0.92 and substantially reduces mean squared error by approximately 50% and 70%, respectively. The results show that the framework provides an accurate and computationally efficient foundation for constraint-aware, data-driven mix proportioning.

Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design.

Despite progress in machine learning-based aerodynamic surrogates, the scarcity of large, field-resolved datasets limits progress on accurate pointwise prediction and reproducible inverse design for aircraft. We introduce BlendedNet++, a large-scale aerodynamic dataset and benchmark focused on blended wing body (BWB) aircraft. The dataset contains over 12,000 unique geometries, each simulated at a single flight condition, yielding 12,490 aerodynamic results for steady RANS CFD. For every case, we provide (i) integrated force/moment coefficients CL, CD, CM and (ii) dense surface fields of pressure and skin friction coefficients Cp and (Cfx, Cfy, Cfz). Using this dataset, we standardize a forward-surrogate benchmark to predict pointwise fields across six model families: GraphSAGE, GraphUNet, PointNet, a coordinate Transformer (Transolver-style), a FiLMNet (coordinate MLP with feature-wise modulation), and a Graph Neural Operator Transformer (GNOT). Finally, we present an inverse design task of achieving a specified lift-to-drag ratio under fixed flight conditions, implemented via a conditional diffusion model. To assess performance, we benchmark this approach against gradient-based optimization on the same surrogate and a diffusion-optimization hybrid that first samples with the conditional diffusion model and then further optimizes the designs. BlendedNet++ provides a unified forward and inverse protocol with multi-model baselines, enabling fair, reproducible comparison across architectures and optimization paradigms. We expect BlendedNet++ to catalyze reproducible research in field-level aerodynamics and inverse design; resources (dataset, splits, baselines, and scripts) will be released upon acceptance.

This paper presents a systematic study on developing multi-template machine learning (ML) surrogate models and applying them to the inverse design of transformers (XFMRs) in radio-frequency integrated circuits (RFICs). Our study starts with benchmarking four widely used ML architectures, including MLP-, CNN-, UNet-, and GT-based models, using the same datasets across different XFMR topologies. To improve modeling accuracy beyond these baselines, we then propose a new frequency-domain self-transfer learning technique that exploits correlations between adjacent frequency bands, leading to around 30%-50% accuracy improvement in the S-parameters prediction. Building on these models, we further develop an inverse design framework based on the covariance matrix adaptation evolutionary strategy (CMA-ES) algorithm. This framework is validated using multiple impedance-matching tasks, all demonstrating fast convergence and trustworthy performance. These results advance the goal of AI-assisted specs-to-GDS automation for RFICs and provide RFIC designers with actionable tools for integrating AI into their workflows.

Physics simulators are essential in science and engineering, enabling the analysis, control, and design of complex systems. In experimental sciences, they are increasingly used to automate experimental design, often via combinatorial search and optimization. However, as the setups grow more complex, the computational cost of traditional, CPU-based simulators becomes a major limitation. Here, we show how neural surrogate models can significantly reduce reliance on such slow simulators while preserving accuracy. Taking the design of interferometric gravitational wave detectors as a representative example, we train a neural network to surrogate the gravitational wave physics simulator Finesse, which was developed by the LIGO community. Despite that small changes in physical parameters can change the output by orders of magnitudes, the model rapidly predicts the quality and feasibility of candidate designs, allowing an efficient exploration of large design spaces. Our algorithm loops between training the surrogate, inverse designing new experiments, and verifying their properties with the slow simulator for further training. Assisted by auto-differentiation and GPU parallelism, our method proposes high-quality experiments much faster than direct optimization. Solutions that our algorithm finds within hours outperform designs that take five days for the optimizer to reach. Though shown in the context of gravitational wave detectors, our framework is broadly applicable to other domains where simulator bottlenecks hinder optimization and discovery.