标签分布学习（LDL）的概念是一种通过模棱两可和/或不平衡标签稳定分类和回归问题的技术。LDL的原型用例是基于轮廓图像的人类年龄估计。关于这个回归问题，已经开发了一种所谓的深标签分布学习（DLDL）方法。主要思想是标签分布的联合回归及其期望值。但是，原始的DLDL方法使用具有不同数学动机的损耗组件，因此是不同的量表，这就是为什么必须使用超参数的原因。在这项工作中，我们引入了DLDL的损失函数，其组件由Kullback-Leibler（KL）差异完全定义，因此，无需其他超参数而直接可与彼此相提并论。它概括了DLDL关于进一步用例的概念，特别是对于多维或多规模的分配学习任务。

估计具有有限样本的2个高维分布之间的发散的问题是各种领域的重要问题，例如机器学习。虽然以前的方法以中等维度数据执行良好，但它们的准确性开始在具有100多个二进制变量的情况下降低。因此，我们建议使用可分解模型来估算高维数据的分歧。这些允许我们将高维分布的估计密度分解成较低尺寸函数的产物。我们进行正式和实验分析，探讨在分歧估算的背景下使用可分解模型的性质。为此，我们凭经验展示使用来自最大似然估计器的可分解模型来估计Kullback-Leibler分歧，优于在可以从可用数据中学习高度和有用的可分解模型的情况下发散估计的现有方法。

Machine learning applications have become ubiquitous. Their applications range from embedded control in production machines over process optimization in diverse areas (e.g., traffic, finance, sciences) to direct user interactions like advertising and recommendations. This has led to an increased effort of making machine learning trustworthy. Explainable and fair AI have already matured. They address the knowledgeable user and the application engineer. However, there are users that want to deploy a learned model in a similar way as their washing machine. These stakeholders do not want to spend time in understanding the model, but want to rely on guaranteed properties. What are the relevant properties? How can they be expressed to the stakeholder without presupposing machine learning knowledge? How can they be guaranteed for a certain implementation of a machine learning model? These questions move far beyond the current state of the art and we want to address them here. We propose a unified framework that certifies learning methods via care labels. They are easy to understand and draw inspiration from well-known certificates like textile labels or property cards of electronic devices. Our framework considers both, the machine learning theory and a given implementation. We test the implementation's compliance with theoretical properties and bounds.

The future of population-based breast cancer screening is likely personalized strategies based on clinically relevant risk models. Mammography-based risk models should remain robust to domain shifts caused by different populations and mammographic devices. Modern risk models do not ensure adaptation across vendor-domains and are often conflated to unintentionally rely on both precursors of cancer and systemic/global mammographic information associated with short- and long-term risk, respectively, which might limit performance. We developed a robust, cross-vendor model for long-term risk assessment. An augmentation-based domain adaption technique, based on flavorization of mammographic views, ensured generalization to an unseen vendor-domain. We trained on samples without diagnosed/potential malignant findings to learn systemic/global breast tissue features, called mammographic texture, indicative of future breast cancer. However, training so may cause erratic convergence. By excluding noise-inducing samples and designing a case-control dataset, a robust ensemble texture model was trained. This model was validated in two independent datasets. In 66,607 Danish women with flavorized Siemens views, the AUC was 0.71 and 0.65 for prediction of interval cancers within two years (ICs) and from two years after screening (LTCs), respectively. In a combination with established risk factors, the model's AUC increased to 0.68 for LTCs. In 25,706 Dutch women with Hologic-processed views, the AUCs were not different from the AUCs in Danish women with flavorized views. The results suggested that the model robustly estimated long-term risk while adapting to an unseen processed vendor-domain. The model identified 8.1% of Danish women accounting for 20.9% of ICs and 14.2% of LTCs.

We present a machine-learning framework to accurately characterize morphologies of Active Galactic Nucleus (AGN) host galaxies within $z<1$. We first use PSFGAN to decouple host galaxy light from the central point source, then we invoke the Galaxy Morphology Network (GaMorNet) to estimate whether the host galaxy is disk-dominated, bulge-dominated, or indeterminate. Using optical images from five bands of the HSC Wide Survey, we build models independently in three redshift bins: low $(0<z<0.25)$, medium $(0.25<z<0.5)$, and high $(0.5<z<1.0)$. By first training on a large number of simulated galaxies, then fine-tuning using far fewer classified real galaxies, our framework predicts the actual morphology for $\sim$ $60\%-70\%$ host galaxies from test sets, with a classification precision of $\sim$ $80\%-95\%$, depending on redshift bin. Specifically, our models achieve disk precision of $96\%/82\%/79\%$ and bulge precision of $90\%/90\%/80\%$ (for the 3 redshift bins), at thresholds corresponding to indeterminate fractions of $30\%/43\%/42\%$. The classification precision of our models has a noticeable dependency on host galaxy radius and magnitude. No strong dependency is observed on contrast ratio. Comparing classifications of real AGNs, our models agree well with traditional 2D fitting with GALFIT. The PSFGAN+GaMorNet framework does not depend on the choice of fitting functions or galaxy-related input parameters, runs orders of magnitude faster than GALFIT, and is easily generalizable via transfer learning, making it an ideal tool for studying AGN host galaxy morphology in forthcoming large imaging survey.

Modelling the temperature of Electric Vehicle (EV) batteries is a fundamental task of EV manufacturing. Extreme temperatures in the battery packs can affect their longevity and power output. Although theoretical models exist for describing heat transfer in battery packs, they are computationally expensive to simulate. Furthermore, it is difficult to acquire data measurements from within the battery cell. In this work, we propose a data-driven surrogate model (LiFe-net) that uses readily accessible driving diagnostics for battery temperature estimation to overcome these limitations. This model incorporates Neural Operators with a traditional numerical integration scheme to estimate the temperature evolution. Moreover, we propose two further variations of the baseline model: LiFe-net trained with a regulariser and LiFe-net trained with time stability loss. We compared these models in terms of generalization error on test data. The results showed that LiFe-net trained with time stability loss outperforms the other two models and can estimate the temperature evolution on unseen data with a relative error of 2.77 % on average.

Steerable convolutional neural networks (CNNs) provide a general framework for building neural networks equivariant to translations and other transformations belonging to an origin-preserving group $G$, such as reflections and rotations. They rely on standard convolutions with $G$-steerable kernels obtained by analytically solving the group-specific equivariance constraint imposed onto the kernel space. As the solution is tailored to a particular group $G$, the implementation of a kernel basis does not generalize to other symmetry transformations, which complicates the development of group equivariant models. We propose using implicit neural representation via multi-layer perceptrons (MLPs) to parameterize $G$-steerable kernels. The resulting framework offers a simple and flexible way to implement Steerable CNNs and generalizes to any group $G$ for which a $G$-equivariant MLP can be built. We apply our method to point cloud (ModelNet-40) and molecular data (QM9) and demonstrate a significant improvement in performance compared to standard Steerable CNNs.

While the interaction of ultra-intense ultra-short laser pulses with near- and overcritical plasmas cannot be directly observed, experimentally accessible quantities (observables) often only indirectly give information about the underlying plasma dynamics. Furthermore, the information provided by observables is incomplete, making the inverse problem highly ambiguous. Therefore, in order to infer plasma dynamics as well as experimental parameter, the full distribution over parameters given an observation needs to considered, requiring that models are flexible and account for the information lost in the forward process. Invertible Neural Networks (INNs) have been designed to efficiently model both the forward and inverse process, providing the full conditional posterior given a specific measurement. In this work, we benchmark INNs and standard statistical methods on synthetic electron spectra. First, we provide experimental results with respect to the acceptance rate, where our results show increases in acceptance rates up to a factor of 10. Additionally, we show that this increased acceptance rate also results in an increased speed-up for INNs to the same extent. Lastly, we propose a composite algorithm that utilizes INNs and promises low runtimes while preserving high accuracy.

The need for data privacy and security -- enforced through increasingly strict data protection regulations -- renders the use of healthcare data for machine learning difficult. In particular, the transfer of data between different hospitals is often not permissible and thus cross-site pooling of data not an option. The Personal Health Train (PHT) paradigm proposed within the GO-FAIR initiative implements an 'algorithm to the data' paradigm that ensures that distributed data can be accessed for analysis without transferring any sensitive data. We present PHT-meDIC, a productively deployed open-source implementation of the PHT concept. Containerization allows us to easily deploy even complex data analysis pipelines (e.g, genomics, image analysis) across multiple sites in a secure and scalable manner. We discuss the underlying technological concepts, security models, and governance processes. The implementation has been successfully applied to distributed analyses of large-scale data, including applications of deep neural networks to medical image data.

Motivation: The size of available omics datasets is steadily increasing with technological advancement in recent years. While this increase in sample size can be used to improve the performance of relevant prediction tasks in healthcare, models that are optimized for large datasets usually operate as black boxes. In high stakes scenarios, like healthcare, using a black-box model poses safety and security issues. Without an explanation about molecular factors and phenotypes that affected the prediction, healthcare providers are left with no choice but to blindly trust the models. We propose a new type of artificial neural networks, named Convolutional Omics Kernel Networks (COmic). By combining convolutional kernel networks with pathway-induced kernels, our method enables robust and interpretable end-to-end learning on omics datasets ranging in size from a few hundred to several hundreds of thousands of samples. Furthermore, COmic can be easily adapted to utilize multi-omics data. Results: We evaluate the performance capabilities of COmic on six different breast cancer cohorts. Additionally, we train COmic models on multi-omics data using the METABRIC cohort. Our models perform either better or similar to competitors on both tasks. We show how the use of pathway-induced Laplacian kernels opens the black-box nature of neural networks and results in intrinsically interpretable models that eliminate the need for \textit{post-hoc} explanation models.