Current approaches to chemical map generation from hyperspectral images are based on models such as partial least squares (PLS) regression, generating pixel-wise predictions that do not consider spatial context and suffer from a high degree of noise. This study proposes an end-to-end deep learning approach using a modified version of U-Net and a custom loss function to directly obtain chemical maps from hyperspectral images, skipping all intermediate steps required for traditional pixel-wise analysis. The U-Net is compared with the traditional PLS regression on a real dataset of pork belly samples with associated mean fat reference values. The U-Net obtains a test set root mean squared error that is 7% lower than that of PLS regression on the task of mean fat prediction. At the same time, U-Net generates fine detail chemical maps where 99.91% of the variance is spatially correlated. Conversely, only 2.37% of the variance in the PLS-generated chemical maps is spatially correlated, indicating that each pixel-wise prediction is largely independent of neighboring pixels. Additionally, while the PLS-generated chemical maps contain predictions far beyond the physically possible range of 0%-100%, U-Net learns to stay inside this range. Thus, the find - ings of this study indicate that U-Net is superior to PLS for chemical map generation.

Within this area, resilient consensus problems have gained substantial attention across the disciplines of systems control, distributed computing, and robotics (Vaidya et al. (2012); Sundaram and Gharesifard (2018); Yu et al. (2022)). Here, the objective for the nonfaulty, normal agents is to reach consensus despite misbehaviors of adversarial agents. Existing resilient consensus algorithms are designed to ensure that normal agents reach consensus on a value within the convex hull of their initial states, e.g., Yuan and Ishii (2021, 2023); Yu et al. (2022). Meanwhile, numerous formation control and reliable broadcast problems require agents to reach consensus on a predetermined reference value, which may lie inside or outside that convex hull (Bullo et al. This work was supported in part by the National Natural Science Foundation of China under Grant 62403188 and in part by JSPS under Grants-in-Aid for Scientific Research Grant No. 22H01508 and 24K00844. The material in this paper was not presented at any conference.

Constructing reduced models for turbulent transport is essential for accelerating profile predictions and enabling many-query tasks such as uncertainty quantification, parameter scans, and design optimization. This paper presents machine-learning-driven reduced models for Electron Temperature Gradient (ETG) turbulence in the Wendelstein 7-X (W7-X) stellarator. Each model predicts the ETG heat flux as a function of three plasma parameters: the normalized electron temperature radial gradient ($ω_{T_e}$), the ratio of normalized electron temperature and density radial gradients ($η_e$), and the electron-to-ion temperature ratio ($τ$). We first construct models across seven radial locations using regression and an active machine-learning-based procedure. This process initializes models using low-cardinality sparse-grid training data and then iteratively refines their training sets by selecting the most informative points from a pre-existing simulation database. We evaluate the prediction capabilities of our models using out-of-sample datasets with over $393$ points per location, and $95\%$ prediction intervals are estimated via bootstrapping to assess prediction uncertainty. We then investigate the construction of generalized reduced models, including a generic, position-independent model, and assess their heat flux prediction capabilities at three additional locations. Our models demonstrate robust performance and predictive accuracy comparable to the original reference simulations, even when applied beyond the training domain.

This thesis investigates the application of near-infrared hyperspectral imaging (NIR-HSI) for food quality analysis. The investigation is conducted through four studies operating with five research hypotheses. For several analyses, the studies compare models based on convolutional neural networks (CNNs) and partial least squares (PLS). Generally, joint spatio-spectral analysis with CNNs outperforms spatial analysis with CNNs and spectral analysis with PLS when modeling parameters where chemical and physical visual information are relevant. When modeling chemical parameters with a 2-dimensional (2D) CNN, augmenting the CNN with an initial layer dedicated to performing spectral convolution enhances its predictive performance by learning a spectral preprocessing similar to that applied by domain experts. Still, PLS-based spectral modeling performs equally well for analysis of the mean content of chemical parameters in samples and is the recommended approach. Modeling the spatial distribution of chemical parameters with NIR-HSI is limited by the ability to obtain spatially resolved reference values. Therefore, a study used bulk mean references for chemical map generation of fat content in pork bellies. A PLS-based approach gave non-smooth chemical maps and pixel-wise predictions outside the range of 0-100\%. Conversely, a 2D CNN augmented with a spectral convolution layer mitigated all issues arising with PLS. The final study attempted to model barley's germinative capacity by analyzing NIR spectra, RGB images, and NIR-HSI images. However, the results were inconclusive due to the dataset's low degree of germination. Additionally, this thesis has led to the development of two open-sourced Python packages. The first facilitates fast PLS-based modeling, while the second facilitates very fast cross-validation of PLS and other classical machine learning models with a new algorithm.

Simulation Based Inference (SBI) is shown to yield more accurate resonance parameter estimates than traditional chi-squared minimization in certain cases of model misspecification, demonstrated through a case study of pi-pi scattering and the rho(770) resonance. Models fit to some data sets using chi-squared minimization can predict inaccurate pole positions for the rho(770), while SBI provides more robust predictions across the same models and data. This result is significant both as a proof of concept that SBI can handle model misspecification, and because accurate modeling of pi-pi scattering is essential in the study of many contemporary physical systems (e.g., a1(1260), omega(782)).

Background: The use of Electronic Health Records (EHRs) for epidemiological studies and artificial intelligence (AI) training is increasing rapidly. The reliability of the results depends on the accuracy and completeness of EHR data. However, EHR data often contain significant quality issues, including misrepresentations of subpopulations, biases, and systematic errors, as they are primarily collected for clinical and billing purposes. Existing quality assessment methods remain insufficient, lacking systematic procedures to assess data fitness for research. Methods: We present the Medical Data Pecking approach, which adapts unit testing and coverage concepts from software engineering to identify data quality concerns. We demonstrate our approach using the Medical Data Pecking Tool (MDPT), which consists of two main components: (1) an automated test generator that uses large language models and grounding techniques to create a test suite from data and study descriptions, and (2) a data testing framework that executes these tests, reporting potential errors and coverage. Results: We evaluated MDPT on three datasets: All of Us (AoU), MIMIC-III, and SyntheticMass, generating 55-73 tests per cohort across four conditions. These tests correctly identified 20-43 non-aligned or non-conforming data issues. We present a detailed analysis of the LLM-generated test suites in terms of reference grounding and value accuracy. Conclusion: Our approach incorporates external medical knowledge to enable context-sensitive data quality testing as part of the data analysis workflow to improve the validity of its outcomes. Our approach tackles these challenges from a quality assurance perspective, laying the foundation for further development such as additional data modalities and improved grounding methods.

Counterfactual explanations have been successfully applied to create human interpretable explanations for various black-box models. They are handy for tasks in the image domain, where the quality of the explanations benefits from recent advances in generative models. Although counterfactual explanations have been widely applied to classification models, their application to regression tasks remains underexplored. We present two methods to create counterfactual explanations for image regression tasks using diffusion-based generative models to address challenges in sparsity and quality: 1) one based on a Denoising Diffusion Probabilistic Model that operates directly in pixel-space and 2) another based on a Diffusion Autoencoder operating in latent space. Both produce realistic, semantic, and smooth counterfactuals on CelebA-HQ and a synthetic data set, providing easily interpretable insights into the decision-making process of the regression model and reveal spurious correlations. We find that for regression counterfactuals, changes in features depend on the region of the predicted value. Large semantic changes are needed for significant changes in predicted values, making it harder to find sparse counterfactuals than with classifiers. Moreover, pixel space counterfactuals are more sparse while latent space counterfactuals are of higher quality and allow bigger semantic changes.

With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent electrochemical stability, and good mechanical properties to meet the demands of electric vehicles and portable electronics. However, traditional methods like density functional theory (DFT) and empirical force fields face challenges such as high computational costs, poor scalability, and limited accuracy across material systems. Universal machine learning interatomic potentials (uMLIPs) offer a promising solution with their efficiency and near-DFT-level accuracy.This study systematically evaluates six advanced uMLIP models (MatterSim, MACE, SevenNet, CHGNet, M3GNet, and ORBFF) in terms of energy, forces, thermodynamic properties, elastic moduli, and lithium-ion diffusion behavior. The results show that MatterSim outperforms others in nearly all metrics, particularly in complex material systems, demonstrating superior accuracy and physical consistency. Other models exhibit significant deviations due to issues like energy inconsistency or insufficient training data coverage.Further analysis reveals that MatterSim achieves excellent agreement with reference values in lithium-ion diffusivity calculations, especially at room temperature. Studies on Li3YCl6 and Li6PS5Cl uncover how crystal structure, anion disorder levels, and Na/Li arrangements influence ionic conductivity. Appropriate S/Cl disorder levels and optimized Na/Li arrangements enhance diffusion pathway connectivity, improving overall ionic transport performance.

Deep learning survival models often outperform classical methods in time-to-event predictions, particularly in personalized medicine, but their "black box" nature hinders broader adoption. We propose a framework for gradient-based explanation methods tailored to survival neural networks, extending their use beyond regression and classification. We analyze the implications of their theoretical assumptions for time-dependent explanations in the survival setting and propose effective visualizations incorporating the temporal dimension. Experiments on synthetic data show that gradient-based methods capture the magnitude and direction of local and global feature effects, including time dependencies. We introduce GradSHAP(t), a gradient-based counterpart to SurvSHAP(t), which outperforms SurvSHAP(t) and SurvLIME in a computational speed vs. accuracy trade-off. Finally, we apply these methods to medical data with multi-modal inputs, revealing relevant tabular features and visual patterns, as well as their temporal dynamics.

The technology for generating robot actions has significantly contributed to the automation and efficiency of tasks. However, the ability to adapt to objects of different shapes and hardness remains a challenge for general industrial robots. Motion reproduction systems (MRS) replicate previously acquired actions using position and force control, but generating actions for significantly different environments is difficult. Furthermore, methods based on machine learning require the acquisition of a large amount of motion data. This paper proposes a new method that matches the impedance of two pre-recorded action data with the current environmental impedance to generate highly adaptable actions. This method recalculates the command values for position and force based on the current impedance to improve reproducibility in different environments. Experiments conducted under conditions of extreme action impedance, such as position control and force control, confirmed the superiority of the proposed method over MRS. The advantages of this method include using only two sets of motion data, significantly reducing the burden of data acquisition compared to machine learning-based methods, and eliminating concerns about stability by using existing stable control systems. This study contributes to improving robots' environmental adaptability while simplifying the action generation method.