Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures, electrodynamic simulations are essential. These simulations enable us to model electromagnetic fields over time and calculate optical properties. In this work, we introduce frameworks and benchmarks to evaluate nanophotonic structures in the context of parametric structure design problems. The benchmarks are instrumental in assessing the performance of optimization algorithms and identifying an optimal structure based on target optical properties. Moreover, we explore the impact of varying grid sizes in electrodynamic simulations, shedding light on how evaluation fidelity can be strategically leveraged in enhancing structure designs.

Photon scattering has traditionally limited the ability of near-infrared spectroscopy (NIRS) to extract accurate, layer-specific information from the brain. This limitation restricts its clinical utility for precise neurological monitoring. To address this, we introduce an AI-driven, high-density NIRS system optimized to provide real-time, layer-specific oxygenation data from the brain cortex, specifically targeting acute neuro-emergencies. Our system integrates high-density NIRS reflectance data with a neural network trained on MRI-based synthetic datasets. This approach achieves robust cortical oxygenation accuracy across diverse anatomical variations. In simulations, our AI-assisted NIRS demonstrated a strong correlation (R2=0.913) with actual cortical oxygenation, markedly outperforming conventional methods (R2=0.469). Furthermore, biomimetic phantom experiments confirmed its superior anatomical reliability (R2=0.986) compared to standard commercial devices (R2=0.823). In clinical validation with healthy subjects and ischemic stroke patients, the system distinguished between the two groups with an AUC of 0.943. This highlights its potential as an accessible, high-accuracy diagnostic tool for emergency and point-of-care settings. These results underscore the system's capability to advance neuro-monitoring precision through AI, enabling timely, data-driven decisions in critical care environments.

We present a probabilistic, data-driven surrogate model for predicting the radiative properties of nanoparticle embedded scattering media. The model uses conditional normalizing flows, which learn the conditional distribution of optical outputs, including reflectance, absorbance, and transmittance, given input parameters such as the absorption coefficient, scattering coefficient, anisotropy factor, and particle size distribution. We generate training data using Monte Carlo radiative transfer simulations, with optical properties derived from Mie theory. Unlike conventional neural networks, the conditional normalizing flow model yields full posterior predictive distributions, enabling both accurate forecasts and principled uncertainty quantification. Our results demonstrate that this model achieves high predictive accuracy and reliable uncertainty estimates, establishing it as a powerful and efficient surrogate for radiative transfer simulations.

We propose an extended neural adjoint (ENA) framework, which meets six key criteria for artificial intelligence-assisted inverse design of optical multilayer thin films (OMTs): accuracy, efficiency, diversity, scalability, flexibility, and interpretability. To enhance the scalability of the existing neural adjoint method, we present a novel forward neural network architecture for OMTs and introduce a material loss function into the existing neural adjoint loss function, facilitating the exploration of material configurations of OMTs. Furthermore, we present the detailed formulation of the regression activation mapping for the presented forward neural network architecture (F-RAM), a feature visualization method aimed at improving interpretability. We validated the efficacy of the material loss by conducting an ablation study, where each component of the loss function is systematically removed and evaluated. The results indicated that the inclusion of the material loss significantly improves accuracy and diversity. To substantiate the performance of the ENA-based inverse design, we compared it against the residual network-based global optimization network (Res-GLOnet). The ENA yielded the OMT solutions of an inverse design with higher accuracy and better diversity compared to the Res-GLOnet. To demonstrate the interpretability, we applied F-RAM to diverse OMT structures with similar optical properties, obtained by the proposed ENA method. We showed that distributions of feature importance for various OMT structures exhibiting analogous optical properties are consistent, despite variations in material configurations, layer number, and thicknesses. Furthermore, we demonstrate the flexibility of the ENA method by restricting the initial layer of OMTs to SiO2 and 100 nm.

Does a machine learning model actually gain an understanding of the material space? We answer this question in the affirmative on the example of the OptiMate model, a graph attention network trained to predict the optical properties of semiconductors and insulators. By applying the UMAP dimensionality reduction technique to its latent embeddings, we demonstrate that the model captures a nuanced and interpretable representation of the materials space, reflecting chemical and physical principles, without any user-induced bias. This enables clustering of almost 10,000 materials based on optical properties and chemical similarities. Beyond this understanding, we demonstrate how the learned material space can be used to identify more sustainable alternatives to critical materials in energy-related technologies, such as photovoltaics. These findings demonstrate the dual utility of machine learning models in materials science: Accurately predicting material properties while providing insights into the underlying materials space. The approach demonstrates the broader potential of leveraging learned materials spaces for the discovery and design of materials for diverse applications, and is easily applicable to any state-of-the-art machine learning model.

The integration of machine learning and robotics into thin film deposition is transforming material discovery and optimization. However, challenges remain in achieving a fully autonomous cycle of deposition, characterization, and decision-making. Additionally, the inherent sensitivity of thin film growth to hidden parameters such as substrate conditions and chamber conditions can compromise the performance of machine learning models. In this work, we demonstrate a fully autonomous physical vapor deposition system that combines in-situ optical spectroscopy, a high-throughput robotic sample handling system, and Gaussian Process Regression models. By employing a calibration layer to account for hidden parameter variations and an active learning algorithm to optimize the exploration of the parameter space, the system fabricates silver thin films with optical reflected power ratios within 2.5% of the target in an average of 2.3 attempts. This approach significantly reduces the time and labor required for thin film deposition, showcasing the potential of machine learning-driven automation in accelerating material development.

Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures, electrodynamic simulations are essential. These simulations enable us to model electromagnetic fields over time and calculate optical properties. In this work, we introduce frameworks and benchmarks to evaluate nanophotonic structures in the context of parametric structure design problems. The benchmarks are instrumental in assessing the performance of optimization algorithms and identifying an optimal structure based on target optical properties.

Ellipsometry is used to indirectly measure the optical properties and thickness of thin films. However, solving the inverse problem of ellipsometry is time-consuming since it involves human expertise to apply the data fitting techniques. Many studies use traditional machine learning-based methods to model the complex mathematical fitting process. In our work, we approach this problem from a deep learning perspective. First, we introduce a large-scale benchmark dataset to facilitate deep learning methods. The proposed dataset encompasses 98 types of thin film materials and 4 types of substrate materials, including metals, alloys, compounds, and polymers, among others. Additionally, we propose a deep learning framework that leverages residual connections and self-attention mechanisms to learn the massive data points. We also introduce a reconstruction loss to address the common challenge of multiple solutions in thin film thickness prediction. Compared to traditional machine learning methods, our framework achieves state-of-the-art (SOTA) performance on our proposed dataset. The dataset and code will be available upon acceptance.

We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.

This study presents an integrated approach for advancing functional Near-Infrared Spectroscopy (fNIRS) neuroimaging through the synthesis of data and application of machine learning models. By addressing the scarcity of high-quality neuroimaging datasets, this work harnesses Monte Carlo simulations and parametric head models to generate a comprehensive synthetic dataset, reflecting a wide spectrum of conditions. We developed a containerized environment employing Docker and Xarray for standardized and reproducible data analysis, facilitating meaningful comparisons across different signal processing modalities. Additionally, a cloud-based infrastructure is established for scalable data generation and processing, enhancing the accessibility and quality of neuroimaging data. The combination of synthetic data generation with machine learning techniques holds promise for improving the accuracy, efficiency, and applicability of fNIRS tomography, potentially revolutionizing diagnostics and treatment strategies for neurological conditions. The methodologies and infrastructure developed herein set new standards in data simulation and analysis, paving the way for future research in neuroimaging and the broader biomedical engineering field.