Research Group David Rügamer

Semi-structured networks (SSNs) merge the structures familiar from additive models with deep neural networks, allowing the modeling of interpretable partial feature effects while capturing higher-order non-linearities at the same time. A significant challenge in this integration is maintaining the interpretability of the additive model component. Inspired by large-scale biomechanics datasets, this paper explores extending SSNs to functional data. Existing methods in functional data analysis are promising but often not expressive enough to account for all interactions and non-linearities and do not scale well to large datasets. Although the SSN approach presents a compelling potential solution, its adaptation to functional data remains complex. In this work, we propose a functional SSN method that retains the advantageous properties of classical functional regression approaches while also improving scalability. Our numerical experiments demonstrate that this approach accurately recovers underlying signals, enhances predictive performance, and performs favorably compared to competing methods.

Bayesian inference in deep neural networks is challenging due to the high-dimensional, strongly multi-modal parameter posterior density landscape. Markov chain Monte Carlo approaches asymptotically recover the true posterior but are considered prohibitively expensive for large modern architectures. Local methods, which have emerged as a popular alternative, focus on specific parameter regions that can be approximated by functions with tractable integrals. While these often yield satisfactory empirical results, they fail, by definition, to account for the multi-modality of the parameter posterior. In this work, we argue that the dilemma between exact-but-unaffordable and cheap-but-inexact approaches can be mitigated by exploiting symmetries in the posterior landscape. Such symmetries, induced by neuron interchangeability and certain activation functions, manifest in different parameter values leading to the same functional output value. We show theoretically that the posterior predictive density in Bayesian neural networks can be restricted to a symmetry-free parameter reference set. By further deriving an upper bound on the number of Monte Carlo chains required to capture the functional diversity, we propose a straightforward approach for feasible Bayesian inference. Our experiments suggest that efficient sampling is indeed possible, opening up a promising path to accurate uncertainty quantification in deep learning.

The localization of objects is essential in many applications, such as robotics, virtual and augmented reality, and warehouse logistics. Recent advancements in deep learning have enabled localization using monocular cameras. Traditionally, structure from motion (SfM) techniques predict an object’s absolute position from a point cloud, while absolute pose regression (APR) methods use neural networks to understand the environment semantically. However, both approaches face challenges from environmental factors like motion blur, lighting changes, repetitive patterns, and featureless areas. This study addresses these challenges by incorporating additional information and refining absolute pose estimates with relative pose regression (RPR) methods. RPR also struggles with issues like motion blur. To overcome this, we compute the optical flow between consecutive images using the Lucas–Kanade algorithm and use a small recurrent convolutional network to predict relative poses. Combining absolute and relative poses is difficult due to differences between global and local coordinate systems. Current methods use pose graph optimization (PGO) to align these poses. In this work, we propose recurrent fusion networks to better integrate absolute and relative pose predictions, enhancing the accuracy of absolute pose estimates. We evaluate eight different recurrent units and create a simulation environment to pre-train the APR and RPR networks for improved generalization. Additionally, we record a large dataset of various scenarios in a challenging indoor environment resembling a warehouse with transportation robots. Through hyperparameter searches and experiments, we demonstrate that our recurrent fusion method outperforms PGO in effectiveness.

We warn against a common but incomplete understanding of empirical research in machine learning (ML) that leads to non-replicable results, makes findings unreliable, and threatens to undermine progress in the field. To overcome this alarming situation, we call for more awareness of the plurality of ways of gaining knowledge experimentally but also of some epistemic limitations. In particular, we argue most current empirical ML research is fashioned as confirmatory research while it should rather be considered exploratory.

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

The complexity of black-box algorithms can lead to various challenges, including the introduction of biases. These biases present immediate risks in the algorithms’ application. It was, for instance, shown that neural networks can deduce racial information solely from a patient’s X-ray scan, a task beyond the capability of medical experts. If this fact is not known to the medical expert, automatic decision-making based on this algorithm could lead to prescribing a treatment (purely) based on racial information. While current methodologies allow for the ‘‘orthogonalization’’ or ‘’normalization’’ of neural networks with respect to such information, existing approaches are grounded in linear models. Our paper advances the discourse by introducing corrections for non-linearities such as ReLU activations. Our approach also encompasses scalar and tensor-valued predictions, facilitating its integration into neural network architectures. Through extensive experiments, we validate our method’s effectiveness in safeguarding sensitive data in generalized linear models, normalizing convolutional neural networks for metadata, and rectifying pre-existing embeddings for undesired attributes.

A major challenge in sample-based inference (SBI) for Bayesian neural networks is the size and structure of the networks’ parameter space. Our work shows that successful SBI is possible by embracing the characteristic relationship between weight and function space, uncovering a systematic link between overparameterization and the difficulty of the sampling problem. Through extensive experiments, we establish practical guidelines for sampling and convergence diagnosis. As a result, we present a Bayesian deep ensemble approach as an effective solution with competitive performance and uncertainty quantification.

The recently developed Prior-Data Fitted Networks (PFNs) have shown very promising results for applications in low-data regimes. The TabPFN model, a special case of PFNs for tabular data, is able to achieve state-of-the-art performance on a variety of classification tasks while producing posterior predictive distributions in mere seconds by in-context learning without the need for learning parameters or hyperparameter tuning. This makes TabPFN a very attractive option for a wide range of domain applications. However, a major drawback of the method is its lack of interpretability. Therefore, we propose several adaptations of popular interpretability methods that we specifically design for TabPFN. By taking advantage of the unique properties of the model, our adaptations allow for more efficient computations than existing implementations. In particular, we show how in-context learning facilitates the estimation of Shapley values by avoiding approximate retraining and enables the use of Leave-One-Covariate-Out (LOCO) even when working with large-scale Transformers. In addition, we demonstrate how data valuation methods can be used to address scalability challenges of TabPFN.

Neural network representations of simple models, such as linear regression, are being studied increasingly to better understand the underlying principles of deep learning algorithms. However, neural representations of distributional regression models, such as the Cox model, have received little attention so far. We close this gap by proposing a framework for distributional regression using inverse flow transformations (DRIFT), which includes neural representations of the aforementioned models. We empirically demonstrate that the neural representations of models in DRIFT can serve as a substitute for their classical statistical counterparts in several applications involving continuous, ordered, time-series, and survival outcomes. We confirm that models in DRIFT empirically match the performance of several statistical methods in terms of estimation of partial effects, prediction, and aleatoric uncertainty quantification. DRIFT covers both interpretable statistical models and flexible neural networks opening up new avenues in both statistical modeling and deep learning.

Machine learning (ML) has seen significant growth in both popularity and importance. The high prediction accuracy of ML models is often achieved through complex black-box architectures that are difficult to interpret. This interpretability problem has been hindering the use of ML in fields like medicine, ecology and insurance, where an understanding of the inner workings of the model is paramount to ensure user acceptance and fairness. The need for interpretable ML models has boosted research in the field of interpretable machine learning (IML). Here we propose a novel approach for the functional decomposition of black-box predictions, which is considered a core concept of IML. The idea of our method is to replace the prediction function by a surrogate model consisting of simpler subfunctions. Similar to additive regression models, these functions provide insights into the direction and strength of the main feature contributions and their interactions. Our method is based on a novel concept termed stacked orthogonality, which ensures that the main effects capture as much functional behavior as possible and do not contain information explained by higher-order interactions. Unlike earlier functional IML approaches, it is neither affected by extrapolation nor by hidden feature interactions. To compute the subfunctions, we propose an algorithm based on neural additive modeling and an efficient post-hoc orthogonalization procedure.

This paper outlines our approach to SemEval-2024 Task 8 (Subtask B), which focuses on discerning machine-generated text from human-written content, while also identifying the text sources, i.e., from which Large Language Model (LLM) the target text is generated. Our detection system is built upon Transformer-based techniques, leveraging various pre-trained language models (PLMs), including sentence transformer models. Additionally, we incorporate Contrastive Learning (CL) into the classifier to improve the detecting capabilities and employ Data Augmentation methods. Ultimately, our system achieves a peak accuracy of 76.96% on the test set of the competition, configured using a sentence transformer model integrated with CL methodology.

Semi-structured regression models enable the joint modeling of interpretable structured and complex unstructured feature effects. The structured model part is inspired by statistical models and can be used to infer the input-output relationship for features of particular importance. The complex unstructured part defines an arbitrary deep neural network and thereby provides enough flexibility to achieve competitive prediction performance. While these models can also account for aleatoric uncertainty, there is still a lack of work on accounting for epistemic uncertainty. In this paper, we address this problem by presenting a Bayesian approximation for semi-structured regression models using subspace inference. To this end, we extend subspace inference for joint posterior sampling from a full parameter space for structured effects and a subspace for unstructured effects. Apart from this hybrid sampling scheme, our method allows for tunable complexity of the subspace and can capture multiple minima in the loss landscape. Numerical experiments validate our approach’s efficacy in recovering structured effect parameter posteriors in semi-structured models and approaching the full-space posterior distribution of MCMC for increasing subspace dimension. Further, our approach exhibits competitive predictive performance across simulated and real-world datasets.

In the current era of vast data and transparent machine learning, it is essential for techniques to operate at a large scale while providing a clear mathematical comprehension of the internal workings of the method. Although there already exist interpretable semi-parametric regression methods for large-scale applications that take into account non-linearity in the data, the complexity of the models is still often limited. One of the main challenges is the absence of interactions in these models, which are left out for the sake of better interpretability but also due to impractical computational costs. To overcome this limitation, we propose a new approach using a factorization method to derive a highly scalable higher-order tensor product spline model. Our method allows for the incorporation of all (higher-order) interactions of non-linear feature effects while having computational costs proportional to a model without interactions. We further develop a meaningful penalization scheme and examine the induced optimization problem. We conclude by evaluating the predictive and estimation performance of our method.

Attention based Transformer networks have not only revolutionized Natural Language Processing but have also achieved state-of-the-art results for tabular data modeling. The attention mechanism, in particular, has proven to be highly effective in accurately modeling categorical variables. Although deep learning models recently outperform tree-based models, they often lack a complete comprehension of the individual impact of features because of their opaque nature. In contrast, additive neural network structures have proven to be both predictive and interpretable. Within the context of explainable deep learning, we propose Neural Additive Tabular Transformer Networks (NATT), a modeling framework that combines the intelligibility of additive neural networks with the predictive power of Transformer models. NATT offers inherent intelligibility while achieving similar performance to complex deep learning models. To validate its efficacy, we conduct experiments on multiple datasets and find that NATT performs on par with state-of-the-art methods on tabular data and surpasses other interpretable approaches.

We address the computational barrier of deploying advanced deep learning segmentation models in clinical settings by studying the efficacy of network compression through tensor decomposition. We propose a post-training Tucker factorization that enables the decomposition of pre-existing models to reduce computational requirements without impeding segmentation accuracy. We applied Tucker decomposition to the convolutional kernels of the TotalSegmentator (TS) model, an nnU-Net model trained on a comprehensive dataset for automatic segmentation of 117 anatomical structures. Our approach reduced the floating-point operations (FLOPs) and memory required during inference, offering an adjustable trade-off between computational efficiency and segmentation quality. This study utilized the publicly available TS dataset, employing various downsampling factors to explore the relationship between model size, inference speed, and segmentation performance. The application of Tucker decomposition to the TS model substantially reduced the model parameters and FLOPs across various compression rates, with limited loss in segmentation accuracy. We removed up to 88% of the model’s parameters with no significant performance changes in the majority of classes after fine-tuning. Practical benefits varied across different graphics processing unit (GPU) architectures, with more distinct speed-ups on less powerful hardware. Post-hoc network compression via Tucker decomposition presents a viable strategy for reducing the computational demand of medical image segmentation models without substantially sacrificing accuracy. This approach enables the broader adoption of advanced deep learning technologies in clinical practice, offering a way to navigate the constraints of hardware capabilities.

Building prediction models using biomechanical features is challenging because such models may require large sample sizes. However, collecting biomechanical data on large sample sizes is logistically very challenging. This study aims to investigate if modern machine learning algorithms can help overcome the issue of limited sample sizes on developing prediction models. This was a secondary data analysis two biomechanical datasets – a walking dataset on 2295 participants, and a countermovement jump dataset on 31 participants. The input features were the three-dimensional ground reaction forces (GRFs) of the lower limbs. The outcome was the orthopaedic disease category (healthy, calcaneus, ankle, knee, hip) in the walking dataset, and healthy vs people with patellofemoral pain syndrome in the jump dataset. Different algorithms were compared: multinomial/LASSO regression, XGBoost, various deep learning time-series algorithms with augmented data, and with transfer learning. For the outcome of weighted multiclass area under the receiver operating curve (AUC) in the walking dataset, the three models with the best performance were InceptionTime with x12 augmented data (0.810), XGBoost (0.804), and multinomial logistic regression (0.800). For the jump dataset, the top three models with the highest AUC were the LASSO (1.00), InceptionTime with x8 augmentation (0.750), and transfer learning (0.653). Machine-learning based strategies for managing the challenging issue of limited sample size for biomechanical ML-based problems, could benefit the development of alternative prediction models in healthcare, especially when time-series data are involved.

Survival Analysis provides critical insights for partially incomplete time-to-event data in various domains. It is also an important example of probabilistic machine learning. The probabilistic nature of the predictions can be exploited by using (proper) scoring rules in the model fitting process instead of likelihood-based optimization. Our proposal does so in a generic manner and can be used for a variety of model classes. We establish different parametric and non-parametric sub-frameworks that allow different degrees of flexibility. Incorporated into neural networks, it leads to a computationally efficient and scalable optimization routine, yielding state-of-the-art predictive performance. Finally, we show that using our framework, we can recover various parametric models and demonstrate that optimization works equally well when compared to likelihood-based methods.

Background: Stabilisation of the centre of mass (COM) trajectory is thought to be important during running. There is emerging evidence of the importance of leg length and angle regulation during running, which could contribute to stability in the COM trajectory The present study aimed to understand if leg length and angle stabilises the vertical and anterior-posterior (AP) COM displacements, and if the stability alters with running speeds.
Methods: Data for this study came from an open-source treadmill running dataset (n = 28). Leg length (m) was calculated by taking the resultant distance of the two-dimensional sagittal plane leg vector (from pelvis segment to centre of pressure). Leg angle was defined by the angle subtended between the leg vector and the horizontal surface. Leg length and angle were scaled to a standard deviation of one. Uncontrolled manifold analysis (UCM) was used to provide an index of motor abundance (IMA) in the stabilisation of the vertical and AP COM displacement.
Results: IMAAP and IMAvertical were largely destabilising and always stabilising, respectively. As speed increased, the peak destabilising effect on IMAAP increased from −0.66(0.18) at 2.5 m/s to −1.12(0.18) at 4.5 m/s, and the peak stabilising effect on IMAvertical increased from 0.69 (0.19) at 2.5 m/s to 1.18 (0.18) at 4.5 m/s.
Conclusion: Two simple parameters from a simple spring-mass model, leg length and angle, can explain the control behind running. The variability in leg length and angle helped stabilise the vertical COM, whilst maintaining constant running speed may rely more on inter-limb variation to adjust the horizontal COM accelerations.

Various privacy-preserving frameworks that respect the individual’s privacy in the analysis of data have been developed in recent years. However, available model classes such as simple statistics or generalized linear models lack the flexibility required for a good approximation of the underlying data-generating process in practice. In this paper, we propose an algorithm for a distributed, privacy-preserving, and lossless estimation of generalized additive mixed models (GAMM) using component-wise gradient boosting (CWB). Making use of CWB allows us to reframe the GAMM estimation as a distributed fitting of base learners using the $L_2$-loss. In order to account for the heterogeneity of different data location sites, we propose a distributed version of a row-wise tensor product that allows the computation of site-specific (smooth) effects. Our adaption of CWB preserves all the important properties of the original algorithm, such as an unbiased feature selection and the feasibility to fit models in high-dimensional feature spaces, and yields equivalent model estimates as CWB on pooled data. Next to a derivation of the equivalence of both algorithms, we also showcase the efficacy of our algorithm on a distributed heart disease data set and compare it with state-of-the-art methods.

Undersampling is a common method in Magnetic Resonance Imaging (MRI) to subsample the number of data points in k-space, reducing acquisition times at the cost of decreased image quality. A popular approach is to employ undersampling patterns following various strategies, e.g., variable density sampling or radial trajectories. In this work, we propose a method that directly learns the under-sampling masks from data points, thereby also providing task- and domain-specific patterns. To solve the resulting discrete optimization problem, we propose a general optimization routine called ProM: A fully probabilistic, differentiable, versatile, and model-free framework for mask optimization that enforces acceleration factors through a convex constraint. Analyzing knee, brain, and cardiac MRI datasets with our method, we discover that different anatomic regions reveal distinct optimal undersampling masks, demonstrating the benefits of using custom masks, tailored for a downstream task. For example, ProM can create undersampling masks that maximize performance in downstream tasks like segmentation with networks trained on fully-sampled MRIs. Even with extreme acceleration factors, ProM yields reasonable performance while being more versatile than existing methods, paving the way for data-driven all-purpose mask generation

Functional data analysis (FDA) is a statistical framework that allows for the analysis of curves, images, or functions on higher dimensional domains. The goals of FDA, such as descriptive analyses, classification, and regression, are generally the same as for statistical analyses of scalar-valued or multivariate data, but FDA brings additional challenges due to the high- and infinite dimensionality of observations and parameters, respectively. This paper provides an introduction to FDA, including a description of the most common statistical analysis techniques, their respective software implementations, and some recent developments in the field. The paper covers fundamental concepts such as descriptives and outliers, smoothing, amplitude and phase variation, and functional principal component analysis. It also discusses functional regression, statistical inference with functional data, functional classification and clustering, and machine learning approaches for functional data analysis. The methods discussed in this paper are widely applicable in fields such as medicine, biophysics, neuroscience, and chemistry, and are increasingly relevant due to the widespread use of technologies that allow for the collection of functional data. Sparse functional data methods are also relevant for longitudinal data analysis. All presented methods are demonstrated using available software in R by analyzing a data set on human motion and motor control. To facilitate the understanding of the methods, their implementation, and hands-on application, the code for these practical examples is made available on Github.

Contemporary empirical applications frequently require flexible regression models for complex response types and large tabular or non-tabular, including image or text, data. Classical regression models either break down under the computational load of processing such data or require additional manual feature extraction to make these problems tractable. Here, we present deeptrafo, a package for fitting flexible regression models for conditional distributions using a tensorflow backend with numerous additional processors, such as neural networks, penalties, and smoothing splines. Package deeptrafo implements deep conditional transformation models (DCTMs) for binary, ordinal, count, survival, continuous, and time series responses, potentially with uninformative censoring. Unlike other available methods, DCTMs do not assume a parametric family of distributions for the response. Further, the data analyst may trade off interpretability and flexibility by supplying custom neural network architectures and smoothers for each term in an intuitive formula interface. We demonstrate how to set up, fit, and work with DCTMs for several response types. We further showcase how to construct ensembles of these models, evaluate models using inbuilt cross-validation, and use other convenience functions for DCTMs in several applications. Lastly, we discuss DCTMs in light of other approaches to regression with non-tabular data.

Large Language Models (LLMs) demonstrate remarkable performance on a variety of natural language understanding (NLU) tasks, primarily due to their in-context learning ability. This ability could be applied to building babylike models, i.e. models at small scales, improving training efficiency. In this paper, we propose a ‘CoThought’ pipeline, which efficiently trains smaller ‘baby’ language models (BabyLMs) by leveraging the Chain of Thought prompting of LLMs. Our pipeline restructures a dataset of less than 100M in size using GPT-3.5-turbo, transforming it into task-oriented, human-readable texts that are comparable to the school texts for language learners. The BabyLM is then pretrained on this restructured dataset in a RoBERTa fashion. In evaluations across 4 benchmarks, our BabyLM outperforms the vanilla RoBERTa in 10 linguistic, NLU, and question-answering tasks by more than 3 points, showing a superior ability to extract contextual information. These results suggest that compact LMs pretrained on small, LLM-restructured data can better understand tasks and achieve improved performance.

Optimizing a machine learning (ML) pipeline for radiomics analysis involves numerous choices in data set composition, preprocessing, and model selection. Objective identification of the optimal setup is complicated by correlated features, interdependency structures, and a multitude of available ML algorithms. Therefore, we present a radiomics-based benchmarking framework to optimize a comprehensive ML pipeline for the prediction of overall survival. This study is conducted on an image set of patients with hepatic metastases of colorectal cancer, for which radiomics features of the whole liver and of metastases from computed tomography images were calculated. A mixed model approach was used to find the optimal pipeline configuration and to identify the added prognostic value of radiomics features.

In this work, we propose an efficient implementation of mixtures of experts distributional regression models which exploits robust estimation by using stochastic first-order optimization techniques with adaptive learning rate schedulers. We take advantage of the flexibility and scalability of neural network software and implement the proposed framework in mixdistreg, an R software package that allows for the definition of mixtures of many different families, estimation in high-dimensional and large sample size settings and robust optimization based on TensorFlow. Numerical experiments with simulated and real-world data applications show that optimization is as reliable as estimation via classical approaches in many different settings and that results may be obtained for complicated scenarios where classical approaches consistently fail.

Purpose: To analyze and remove protected feature effects in chest radiograph embeddings of deep learning models. Methods: An orthogonalization is utilized to remove the influence of protected features (e.g., age, sex, race) in CXR embeddings, ensuring feature-independent results. To validate the efficacy of the approach, we retrospectively study the MIMIC and CheXpert datasets using three pre-trained models, namely a supervised contrastive, a self-supervised contrastive, and a baseline classifier model. Our statistical analysis involves comparing the original versus the orthogonalized embeddings by estimating protected feature influences and evaluating the ability to predict race, age, or sex using the two types of embeddings. Results: Our experiments reveal a significant influence of protected features on predictions of pathologies. Applying orthogonalization removes these feature effects. Apart from removing any influence on pathology classification, while maintaining competitive predictive performance, orthogonalized embeddings further make it infeasible to directly predict protected attributes and mitigate subgroup disparities. Conclusion: The presented work demonstrates the successful application and evaluation of the orthogonalization technique in the domain of chest X-ray image classification.

Bayesian inference in deep neural networks is challenging due to the high-dimensional, strongly multi-modal parameter posterior density landscape. Markov chain Monte Carlo approaches asymptotically recover the true posterior but are considered prohibitively expensive for large modern architectures. Local methods, which have emerged as a popular alternative, focus on specific parameter regions that can be approximated by functions with tractable integrals. While these often yield satisfactory empirical results, they fail, by definition, to account for the multi-modality of the parameter posterior. Such coarse approximations can be detrimental in practical applications, notably safety-critical ones. In this work, we argue that the dilemma between exact-but-unaffordable and cheap-but-inexact approaches can be mitigated by exploiting symmetries in the posterior landscape. These symmetries, induced by neuron interchangeability and certain activation functions, manifest in different parameter values leading to the same functional output value. We show theoretically that the posterior predictive density in Bayesian neural networks can be restricted to a symmetry-free parameter reference set. By further deriving an upper bound on the number of Monte Carlo chains required to capture the functional diversity, we propose a straightforward approach for feasible Bayesian inference. Our experiments suggest that efficient sampling is indeed possible, opening up a promising path to accurate uncertainty quantification in deep learning.

This study aims to compare the variable selection strategies of different machine learning (ML) and statistical algorithms in the prognosis of neck pain (NP) recovery. A total of 3001 participants with NP were included. Three dichotomous outcomes of an improvement in NP, arm pain (AP), and disability at 3 months follow-up were used. Twenty-five variables (twenty-eight parameters) were included as predictors. There were more parameters than variables, as some categorical variables had >2 levels. Eight modelling techniques were compared: stepwise regression based on unadjusted p values (stepP), on adjusted p values (stepPAdj), on Akaike information criterion (stepAIC), best subset regression (BestSubset) least absolute shrinkage and selection operator [LASSO], Minimax concave penalty (MCP), model-based boosting (mboost), and multivariate adaptive regression splines (MuARS). The algorithm that selected the fewest predictors was stepPAdj (number of predictors, p = 4 to 8). MuARS was the algorithm with the second fewest predictors selected (p = 9 to 14). The predictor selected by all algorithms with the largest coefficient magnitude was “having undergone a neuroreflexotherapy intervention” for NP (β = from 1.987 to 2.296) and AP (β = from 2.639 to 3.554), and “Imaging findings: spinal stenosis” (β = from −1.331 to −1.763) for disability. Stepwise regression based on adjusted p-values resulted in the sparsest models, which enhanced clinical interpretability. MuARS appears to provide the optimal balance between model sparsity whilst retaining high predictive performance across outcomes. Different algorithms produced similar performances but resulted in a different number of variables selected. Rather than relying on any single algorithm, confidence in the variable selection may be increased by using multiple algorithms.

Cross-modal representation learning learns a shared embedding between two or more modalities to improve performance in a given task compared to using only one of the modalities. Cross-modal representation learning from different data types - such as images and time-series data (e.g., audio or text data) – requires a deep metric learning loss that minimizes the distance between the modality embeddings. In this paper, we propose to use the contrastive or triplet loss, which uses positive and negative identities to create sample pairs with different labels, for cross-modal representation learning between image and time-series modalities (CMR-IS). By adapting the triplet loss for cross-modal representation learning, higher accuracy in the main (time-series classification) task can be achieved by exploiting additional information of the auxiliary (image classification) task. We present a triplet loss with a dynamic margin for single label and sequence-to-sequence classification tasks. We perform extensive evaluations on synthetic image and time-series data, and on data for offline handwriting recognition (HWR) and on online HWR from sensor-enhanced pens for classifying written words. Our experiments show an improved classification accuracy, faster convergence, and better generalizability due to an improved cross-modal representation. Furthermore, the more suitable generalizability leads to a better adaptability between writers for online HWR.

Recent advances to combine structured regression models and deep neural networks for better interpretability, more expressiveness, and statistically valid uncertainty quantification demonstrate the versatility of semi-structured neural networks (SSNs). We show that techniques to properly identify the contributions of the different model components in SSNs, however, lead to suboptimal network estimation, slower convergence, and degenerated or erroneous predictions. In order to solve these problems while preserving favorable model properties, we propose a non-invasive post-hoc orthogonalization (PHO) that guarantees identifiability of model components and provides better estimation and prediction quality. Our theoretical findings are supported by numerical experiments, a benchmark comparison as well as a real-world application to COVID-19 infections.

Deep neural networks (DNNs) enable learning from various data modalities, such as images or text. This concept has also found its way into statistical modelling through the use of semi-structured regression, a model additively combining structured predictors with unstructured effects from arbitrary data modalities learned through a DNN. This paper introduces a new framework called sparse modality regression (SMR). SMR is a regression model combining different data modalities and uses a group lasso-type regularization approach to perform modality selection by zeroing out potentially uninformative modalities.

Alterations in joint contact forces (JCFs) are thought to be important mechanisms for the onset and progression of many musculoskeletal and orthopaedic pain disorders. Computational approaches to JCFs assessment represent the only non-invasive means of estimating in-vivo forces; but this cannot be undertaken in free-living environments. Here, we used deep neural networks to train models to predict JCFs, using only joint angles as predictors. Our neural network models were generally able to predict JCFs with errors within published minimal detectable change values. The errors ranged from the lowest value of 0.03 bodyweight (BW) (ankle medial-lateral JCF in walking) to a maximum of 0.65BW (knee VT JCF in running). Interestingly, we also found that over parametrised neural networks by training on longer epochs (>100) resulted in better and smoother waveform predictions. Our methods for predicting JCFs using only joint kinematics hold a lot of promise in allowing clinicians and coaches to continuously monitor tissue loading in free-living environments.

We present a framework for smooth optimization of explicitly regularized objectives for (structured) sparsity. These non-smooth and possibly non-convex problems typically rely on solvers tailored to specific models and regularizers. In contrast, our method enables fully differentiable and approximation-free optimization and is thus compatible with the ubiquitous gradient descent paradigm in deep learning. The proposed optimization transfer comprises an overparameterization of selected parameters and a change of penalties. In the overparametrized problem, smooth surrogate regularization induces non-smooth, sparse regularization in the base parametrization. We prove that the surrogate objective is equivalent in the sense that it not only has identical global minima but also matching local minima, thereby avoiding the introduction of spurious solutions. Additionally, our theory establishes results of independent interest regarding matching local minima for arbitrary, potentially unregularized, objectives. We comprehensively review sparsity-inducing parametrizations across different fields that are covered by our general theory, extend their scope, and propose improvements in several aspects. Numerical experiments further demonstrate the correctness and effectiveness of our approach on several sparse learning problems ranging from high-dimensional regression to sparse neural network training.

While recent advances in large-scale foundational models show promising results, their application to the medical domain has not yet been explored in detail. In this paper, we progress into the realms of large-scale modeling in medical synthesis by proposing Cheff - a foundational cascaded latent diffusion model, which generates highly-realistic chest radiographs providing state-of-the-art quality on a 1-megapixel scale. We further propose MaCheX, which is a unified interface for public chest datasets and forms the largest open collection of chest X-rays up to date. With Cheff conditioned on radiological reports, we further guide the synthesis process over text prompts and unveil the research area of report-to-chest-X-ray generation.

Multivariate time series measurements in plasma diagnostics present several challenges when training machine learning models: the availability of only a few labeled data increases the risk of overfitting, and missing data points or outliers due to sensor failures pose additional difficulties. To overcome these issues, we introduce a fast and robust regression model that enables imputation of missing points and data augmentation by massive sampling while exploiting the inherent correlation between input signals. The underlying Student-t process allows for a noise distribution with heavy tails and thus produces robust results in the case of outliers. We consider the state space form of the Student-t process, which reduces the computational complexity and makes the model suitable for high-resolution time series. We evaluate the performance of the proposed method using two test cases, one of which was inspired by measurements of flux loop signals.

We propose a general-purpose variational algorithm that forms a natural analogue of Stein variational gradient descent (SVGD) in function space. While SVGD successively updates a set of particles to match a target density, the method introduced here of Stein functional variational gradient descent (SFVGD) updates a set of particle functions to match a target stochastic process (SP). The update step is found by minimizing the functional derivative of the Kullback-Leibler divergence between SPs. SFVGD can either be used to train Bayesian neural networks (BNNs) or for ensemble gradient boosting. We show the efficacy of training BNNs with SFVGD on various real-world datasets.

Semi-structured regression (SSR) models jointly learn the effect of structured (tabular) and unstructured (non-tabular) data through additive predictors and deep neural networks (DNNs), respectively. Inference in SSR models aims at deriving confidence intervals for the structured predictor, although current approaches ignore the variance of the DNN estimation of the unstructured effects. This results in an underestimation of the variance of the structured coefficients and, thus, an increase of Type-I error rates. To address this shortcoming, we present here a theoretical framework for structured inference in SSR models that incorporates the variance of the DNN estimate into confidence intervals for the structured predictor. By treating this estimate as a random offset with known variance, our formulation is agnostic to the specific deep uncertainty quantification method employed. Through numerical experiments and a practical application on a medical dataset, we show that our approach results in increased coverage of the true structured coefficients and thus a reduction in Type-I error rate compared to ignoring the variance of the neural network, naive ensembling of SSR models, and a variational inference baseline.

Componentwise boosting (CWB), also known as model-based boosting, is a variant of gradient boosting that builds on additive models as base learners to ensure interpretability. CWB is thus often used in research areas where models are employed as tools to explain relationships in data. One downside of CWB is its computational complexity in terms of memory and runtime. In this article, we propose two techniques to overcome these issues without losing the properties of CWB: feature discretization of numerical features and incorporating Nesterov momentum into functional gradient descent. As the latter can be prone to early overfitting, we also propose a hybrid approach that prevents a possibly diverging gradient descent routine while ensuring faster convergence. Our adaptions improve vanilla CWB by reducing memory consumption and speeding up the computation time per iteration (through feature discretization) while also enabling CWB learn faster and hence to require fewer iterations in total using momentum. We perform extensive benchmarks on multiple simulated and real-world datasets to demonstrate the improvements in runtime and memory consumption while maintaining state-of-the-art estimation and prediction performance.

Combining additive models and neural networks allows to broaden the scope of statistical regression and extends deep learning-based approaches by interpretable structured additive predictors at the same time. Existing approaches uniting the two modeling approaches are, however, limited to very specific combinations and, more importantly, involve an identifiability issue. As a consequence, interpretability and stable estimation is typically lost. We propose a general framework to combine structured regression models and deep neural networks into a unifying network architecture. To overcome the inherent identifiability issues between different model parts, we construct an orthogonalization cell that projects the deep neural network into the orthogonal complement of the statistical model predictor. This enables proper estimation of structured model parts and thereby interpretability. We demonstrate the framework’s efficacy in numerical experiments and illustrate its special merits in benchmarks and real-world applications.

Probabilistic forecasting of time series is an important matter in many applications and research fields. In order to draw conclusions from a probabilistic forecast, we must ensure that the model class used to approximate the true forecasting distribution is expressive enough. Yet, characteristics of the model itself, such as its uncertainty or its feature-outcome relationship are not of lesser importance. This paper proposes Autoregressive Transformation Models (ATMs), a model class inspired by various research directions to unite expressive distributional forecasts using a semi-parametric distribution assumption with an interpretable model specification. We demonstrate the properties of ATMs both theoretically and through empirical evaluation on several simulated and real-world forecasting datasets.

As early as March 2020, the authors of this letter started to work on surveillance data to obtain a clearer picture of the pandemic’s dynamic. This letter outlines the lessons learned during this peculiar time, emphasizing the benefits that better data collection, management, and communication processes would bring to the table. We further want to promote nuanced data analyses as a vital element of general political discussion as opposed to drawing conclusions from raw data, which are often flawed in epidemiological surveillance data, and therefore underline the overall need for statistics to play a more central role in public discourse.

One of the most promising approaches for unsu-pervised learning is combining deep representation learning and deep clustering. Some recent works propose to simultaneously learn representation using deep neural networks and perform clustering by defining a clustering loss on top of embedded features. However, these approaches are sensitive to imbalanced data and out-of-distribution samples. As a consequence, these methods optimize clustering by pushing data close to randomly initialized cluster centers. This is problematic when the number of instances varies largely in different classes or a cluster with few samples has less chance to be assigned a good centroid. To overcome these limitations, we introduce a new unsupervised framework for joint debiased representation learning and image clustering. We simultaneously train two deep learning models, a deep representation network that captures the data distribution, and a deep clustering network that learns embedded features and performs clustering. Specifically, the clustering network and learning representation network both take advantage of our proposed statistics pooling block that represents mean, variance, and cardinality to handle the out-of-distribution samples and class imbalance. Our experiments show that using these repre-sentations, one can considerably improve results on imbalanced image clustering across a variety of image datasets. Moreover, the learned representations generalize well when transferred to the out-of-distribution dataset.

Epitope vaccines are a promising direction to enable precision treatment for cancer, autoimmune diseases, and allergies. Effectively designing such vaccines requires accurate prediction of proteasomal cleavage in order to ensure that the epitopes in the vaccine are presented to T cells by the major histocompatibility complex (MHC). While direct identification of proteasomal cleavage in vitro is cumbersome and low throughput, it is possible to implicitly infer cleavage events from the termini of MHC-presented epitopes, which can be detected in large amounts thanks to recent advances in high-throughput MHC ligandomics. Inferring cleavage events in such a way provides an inherently noisy signal which can be tackled with new developments in the field of deep learning that supposedly make it possible to learn predictors from noisy labels. Inspired by such innovations, we sought to modernize proteasomal cleavage predictors by benchmarking a wide range of recent methods, including LSTMs, transformers, CNNs, and denoising methods, on a recently introduced cleavage dataset. We found that increasing model scale and complexity appeared to deliver limited performance gains, as several methods reached about 88.5% AUC on C-terminal and 79.5% AUC on N-terminal cleavage prediction. This suggests that the noise and/or complexity of proteasomal cleavage and the subsequent biological processes of the antigen processing pathway are the major limiting factors for predictive performance rather than the specific modeling approach used. While biological complexity can be tackled by more data and better models, noise and randomness inherently limit the maximum achievable predictive performance.

The performance of a machine learning model degrades when it is applied to data from a similar but different domain than the data it has initially been trained on. To mitigate this domain shift problem, domain adaptation (DA) techniques search for an optimal transformation that converts the (current) input data from a source domain to a target domain to learn a domain-invariant representation that reduces domain discrepancy. This paper proposes a novel supervised DA based on two steps. First, we search for an optimal class-dependent transformation from the source to the target domain from a few samples. We consider optimal transport methods such as the earth mover’s distance, Sinkhorn transport and correlation alignment. Second, we use embedding similarity techniques to select the corresponding transformation at inference. We use correlation metrics and higher-order moment matching techniques. We conduct an extensive evaluation on time-series datasets with domain shift including simulated and various online handwriting datasets to demonstrate the performance.

The goal of this work is to generate large statistically representative data sets to train machine learning models for disruption prediction provided by data from few existing discharges. Such a comprehensive training database is important to achieve satisfying and reliable prediction results in artificial neural network classifiers. Here, we aim for a robust augmentation of the training database for multivariate time series data using Student $t$ process regression. We apply Student $t$ process regression in a state space formulation via Bayesian filtering to tackle challenges imposed by outliers and noise in the training data set and to reduce the computational complexity. Thus, the method can also be used if the time resolution is high. We use an uncorrelated model for each dimension and impose correlations afterwards via colouring transformations. We demonstrate the efficacy of our approach on plasma diagnostics data of three different disruption classes from the DIII-D tokamak. To evaluate if the distribution of the generated data is similar to the training data, we additionally perform statistical analyses using methods from time series analysis, descriptive statistics and classic machine learning clustering algorithms.

Education should not be a privilege but a common good. It should be openly accessible to everyone, with as few barriers as possible; even more so for key technologies such as Machine Learning (ML) and Data Science (DS). Open Educational Resources (OER) are a crucial factor for greater educational equity. In this paper, we describe the specific requirements for OER in ML and DS and argue that it is especially important for these fields to make source files publicly available, leading to Open Source Educational Resources (OSER). We present our view on the collaborative development of OSER, the challenges this poses, and first steps towards their solutions. We outline how OSER can be used for blended learning scenarios and share our experiences in university education. Finally, we discuss additional challenges such as credit assignment or granting certificates.

Recommender Systems (RS) pervade many aspects of our everyday digital life. Proposed to work at scale, state-of-the-art RS allow the modeling of thousands of interactions and facilitate highly individualized recommendations. Conceptually, many RS can be viewed as instances of statistical regression models that incorporate complex feature effects and potentially non-Gaussian outcomes. Such structured regression models, including time-aware varying coefficients models, are, however, limited in their applicability to categorical effects and inclusion of a large number of interactions. Here, we propose Factorized Structured Regression (FaStR) for scalable varying coefficient models. FaStR overcomes limitations of general regression models for large-scale data by combining structured additive regression and factorization approaches in a neural network-based model implementation. This fusion provides a scalable framework for the estimation of statistical models in previously infeasible data settings. Empirical results confirm that the estimation of varying coefficients of our approach is on par with state-of-the-art regression techniques, while scaling notably better and also being competitive with other time-aware RS in terms of prediction performance. We illustrate FaStR’s performance and interpretability on a large-scale behavioral study with smartphone user data.

Generative models allow for the creation of highly realistic artificial samples, opening up promising applications in medical imaging. In this work, we propose a multi-stage encoder-based approach to invert the generator of a generative adversarial network (GAN) for high resolution chest radiographs. This gives direct access to its implicitly formed latent space, makes generative models more accessible to researchers, and enables to apply generative techniques to actual patient’s images. We investigate various applications for this embedding, including image compression, disentanglement in the encoded dataset, guided image manipulation, and creation of stylized samples. We find that this type of GAN inversion is a promising research direction in the domain of chest radiograph modeling and opens up new ways to combine realistic X-ray sample synthesis with radiological image analysis.

The performance of a machine learning model degrades when it is applied to data from a similar but different domain than the data it has initially been trained on. The goal of domain adaptation (DA) is to mitigate this domain shift problem by searching for an optimal feature transformation to learn a domain-invariant representation. Such a domain shift can appear in handwriting recognition (HWR) applications where the motion pattern of the hand and with that the motion pattern of the pen is different for writing on paper and on tablet. This becomes visible in the sensor data for online handwriting (OnHW) from pens with integrated inertial measurement units. This paper proposes a supervised DA approach to enhance learning for OnHW recognition between tablet and paper data. Our method exploits loss functions such as maximum mean discrepancy and correlation alignment to learn a domain-invariant feature representation (i.e., similar covariances between tablet and paper features). We use a triplet loss that takes negative samples of the auxiliary domain (i.e., paper samples) to increase the amount of samples of the tablet dataset. We conduct an evaluation on novel sequence-based OnHW datasets (i.e., words) and show an improvement on the paper domain with an early fusion strategy by using pairwise learning.

Visual-inertial localization is a key problem in computer vision and robotics applications such as virtual reality, self-driving cars, and aerial vehicles. The goal is to estimate an accurate pose of an object when either the environment or the dynamics are known. Absolute pose regression (APR) techniques directly regress the absolute pose from an image input in a known scene using convolutional and spatio-temporal networks. Odometry methods perform relative pose regression (RPR) that predicts the relative pose from a known object dynamic (visual or inertial inputs). The localization task can be improved by retrieving information from both data sources for a cross-modal setup, which is a challenging problem due to contradictory tasks. In this work, we conduct a benchmark to evaluate deep multimodal fusion based on pose graph optimization and attention networks. Auxiliary and Bayesian learning are utilized for the APR task. We show accuracy improvements for the APR-RPR task and for the RPR-RPR task for aerial vehicles and hand-held devices. We conduct experiments on the EuRoC MAV and PennCOSYVIO datasets and record and evaluate a novel industry dataset.

For many applications, analyzing the uncertainty of a machine learning model is indispensable. While research of uncertainty quantification (UQ) techniques is very advanced for computer vision applications, UQ methods for spatio-temporal data are less studied. In this paper, we focus on models for online handwriting recognition, one particular type of spatio-temporal data. The data is observed from a sensor-enhanced pen with the goal to classify written characters. We conduct a broad evaluation of aleatoric (data) and epistemic (model) UQ based on two prominent techniques for Bayesian inference, Stochastic Weight Averaging-Gaussian (SWAG) and Deep Ensembles. Next to a better understanding of the model, UQ techniques can detect out-of-distribution data and domain shifts when combining right-handed and left-handed writers (an underrepresented group).

High- and low pressure systems of the large-scale atmospheric circulation in the mid-latitudes drive European weather and climate. Potential future changes in the occurrence of circulation types are highly relevant for society. Classifying the highly dynamic atmospheric circulation into discrete classes of circulation types helps to categorize the linkages between atmospheric forcing and surface conditions (e.g. extreme events). Previous studies have revealed a high internal variability of projected changes of circulation types. Dealing with this high internal variability requires the employment of a single-model initial-condition large ensemble (SMILE) and an automated classification method, which can be applied to large climate data sets. One of the most established classifications in Europe are the 29 subjective circulation types called Grosswetterlagen by Hess & Brezowsky (HB circulation types). We developed, in the first analysis of its kind, an automated version of this subjective classification using deep learning. Our classifier reaches an overall accuracy of 41.1% on the test sets of nested cross-validation. It outperforms the state-of-the-art automatization of the HB circulation types in 20 of the 29 classes. We apply the deep learning classifier to the SMHI-LENS, a SMILE of the Coupled Model Intercomparison Project phase 6, composed of 50 members of the EC-Earth3 model under the SSP37.0 scenario. For the analysis of future frequency changes of the 29 circulation types, we use the signal-to-noise ratio to discriminate the climate change signal from the noise of internal variability. Using a 5%-significance level, we find significant frequency changes in 69% of the circulation types when comparing the future (2071–2100) to a reference period (1991–2020).

Survival analysis (SA) is an active field of research that is concerned with time-to-event outcomes and is prevalent in many domains, particularly biomedical applications. Despite its importance, SA remains challenging due to small-scale data sets and complex outcome distributions, concealed by truncation and censoring processes. The piecewise exponential additive mixed model (PAMM) is a model class addressing many of these challenges, yet PAMMs are not applicable in high-dimensional feature settings or in the case of unstructured or multimodal data. We unify existing approaches by proposing DeepPAMM, a versatile deep learning framework that is well-founded from a statistical point of view, yet with enough flexibility for modeling complex hazard structures. We illustrate that DeepPAMM is competitive with other machine learning approaches with respect to predictive performance while maintaining interpretability through benchmark experiments and an extended case study.

In the age of big data and interpretable machine learning, approaches need to work at scale and at the same time allow for a clear mathematical understanding of the method’s inner workings. While there exist inherently interpretable semi-parametric regression techniques for large-scale applications to account for non-linearity in the data, their model complexity is still often restricted. One of the main limitations are missing interactions in these models, which are not included for the sake of better interpretability, but also due to untenable computational costs. To address this shortcoming, we derive a scalable high-order tensor product spline model using a factorization approach. Our method allows to include all (higher-order) interactions of non-linear feature effects while having computational costs proportional to a model without interactions. We prove both theoretically and empirically that our methods scales notably better than existing approaches, derive meaningful penalization schemes and also discuss further theoretical aspects. We finally investigate predictive and estimation performance both with synthetic and real data.

During 2020, the infection rate of COVID-19 has been investigated by many scholars from different research fields. In this context, reliable and interpretable forecasts of disease incidents are a vital tool for policymakers to manage healthcare resources. In this context, several experts have called for the necessity to account for human mobility to explain the spread of COVID-19. Existing approaches often apply standard models of the respective research field, frequently restricting modeling possibilities. For instance, most statistical or epidemiological models cannot directly incorporate unstructured data sources, including relational data that may encode human mobility. In contrast, machine learning approaches may yield better predictions by exploiting these data structures yet lack intuitive interpretability as they are often categorized as black-box models. We propose a combination of both research directions and present a multimodal learning framework that amalgamates statistical regression and machine learning models for predicting local COVID-19 cases in Germany. Results and implications: the novel approach introduced enables the use of a richer collection of data types, including mobility flows and colocation probabilities, and yields the lowest mean squared error scores throughout the observational period in the reported benchmark study. The results corroborate that during most of the observational period more dispersed meeting patterns and a lower percentage of people staying put are associated with higher infection rates. Moreover, the analysis underpins the necessity of including mobility data and showcases the flexibility and interpretability of the proposed approach.

Multivariate Time Series (MTS) classification is important in various applications such as signature verification, person identification, and motion recognition. In deep learning these classification tasks are usually learned using the cross-entropy loss. A related yet different task is predicting trajectories observed as MTS. Important use cases include handwriting reconstruction, shape analysis, and human pose estimation. The goal is to align an arbitrary dimensional time series with its ground truth as accurately as possible while reducing the error in the prediction with a distance loss and the variance with a similarity loss. Although learning both losses with Multi-Task Learning (MTL) helps to improve trajectory alignment, learning often remains difficult as both tasks are contradictory. We propose a novel neural network architecture for MTL that notably improves the MTS classification and trajectory regression performance in online handwriting (OnHW) recognition. We achieve this by jointly learning the cross-entropy loss in combination with distance and similarity losses. On an OnHW task of handwritten characters with multivariate inertial and visual data inputs we are able to achieve crucial improvements (lower error with less variance) of trajectory prediction while still improving the character classification accuracy in comparison to models trained on the individual tasks.

Handwriting is one of the most frequently occurring patterns in everyday life and with it comes challenging applications such as handwriting recognition, writer identification and signature verification. In contrast to offline HWR that only uses spatial information (i.e., images), online HWR uses richer spatio-temporal information (i.e., trajectory data or inertial data). While there exist many offline HWR datasets, there are only little data available for the development of OnHWR methods on paper as it requires hardware-integrated pens. This paper presents data and benchmark models for real-time sequence-to-sequence learning and single character-based recognition. Our data are recorded by a sensor-enhanced ballpoint pen, yielding sensor data streams from triaxial accelerometers, a gyroscope, a magnetometer and a force sensor at 100 Hz. We propose a variety of datasets including equations and words for both the writer-dependent and writer-independent tasks. Our datasets allow a comparison between classical OnHWR on tablets and on paper with sensor-enhanced pens. We provide an evaluation benchmark for seq2seq and single character-based HWR using recurrent and temporal convolutional networks and transformers combined with a connectionist temporal classification (CTC) loss and cross-entropy (CE) losses. Our convolutional network combined with BiLSTMs outperforms transformer-based architectures, is on par with InceptionTime for sequence-based classification tasks and yields better results compared to 28 state-of-the-art techniques. Time-series augmentation methods improve the sequence-based task, and we show that CE variants can improve the single classification task. Our implementations together with the large benchmark of state-of-the-art techniques of novel OnHWR datasets serve as a baseline for future research in the area of OnHWR on paper.

Deep learning excels in the analysis of unstructured data and recent advancements allow to extend these techniques to survival analysis. In the context of clinical radiology, this enables, e.g., to relate unstructured volumetric images to a risk score or a prognosis of life expectancy and support clinical decision making. Medical applications are, however, associated with high criticality and consequently, neither medical personnel nor patients do usually accept black box models as reason or basis for decisions. Apart from averseness to new technologies, this is due to missing interpretability, transparency and accountability of many machine learning methods. We propose a hazard-regularized variational autoencoder that supports straightforward interpretation of deep neural architectures in the context of survival analysis, a field highly relevant in healthcare. We apply the proposed approach to abdominal CT scans of patients with liver tumors and their corresponding survival times.

The application of deep learning in survival analysis (SA) allows utilizing unstructured and high-dimensional data types uncommon in traditional survival methods. This allows to advance methods in fields such as digital health, predictive maintenance, and churn analysis, but often yields less interpretable and intuitively understandable models due to the black-box character of deep learning-based approaches. We close this gap by proposing 1) a multi-task variational autoencoder (VAE) with survival objective, yielding survival-oriented embeddings, and 2) a novel method HazardWalk that allows to model hazard factors in the original data space. HazardWalk transforms the latent distribution of our autoencoder into areas of maximized/minimized hazard and then uses the decoder to project changes to the original domain. Our procedure is evaluated on a simulated dataset as well as on a dataset of CT imaging data of patients with liver metastases.

Europe was hit by several, disastrous heat and drought events in recent summers. Besides thermodynamic influences, such hot and dry extremes are driven by certain atmospheric situations including anticyclonic conditions. Effects of climate change on atmospheric circulations are complex and many open research questions remain in this context, e.g., on future trends of anticyclonic conditions. Based on the combination of a catalog of labeled circulation patterns and spatial atmospheric variables, we propose a smoothed convolutional neural network classifier for six types of anticyclonic circulations that are associated with drought and heat. Our work can help to identify important drivers of hot and dry extremes in climate simulations, which allows to unveil the impact of climate change on these drivers. We address various challenges inherent to circulation pattern classification that are also present in other climate patterns, e.g., subjective labels and unambiguous transition periods.

In practice, machine learning (ML) workflows require various different steps, from data preprocessing, missing value imputation, model selection, to model tuning as well as model evaluation. Many of these steps rely on human ML experts. AutoML - the field of automating these ML pipelines - tries to help practitioners to apply ML off-the-shelf without any expert knowledge. Most modern AutoML systems like auto-sklearn, H20-AutoML or TPOT aim for high predictive performance, thereby generating ensembles that consist almost exclusively of black-box models. This, in turn, makes the interpretation for the layperson more intricate and adds another layer of opacity for users. We propose an AutoML system that constructs an interpretable additive model that can be fitted using a highly scalable componentwise boosting algorithm. Our system provides tools for easy model interpretation such as visualizing partial effects and pairwise interactions, allows for a straightforward calculation of feature importance, and gives insights into the required model complexity to fit the given task. We introduce the general framework and outline its implementation autocompboost. To demonstrate the frameworks efficacy, we compare autocompboost to other existing systems based on the OpenML AutoML-Benchmark. Despite its restriction to an interpretable model space, our system is competitive in terms of predictive performance on most data sets while being more user-friendly and transparent.

We propose a versatile framework for survival analysis that combines advanced concepts from statistics with deep learning. The presented framework is based on piecewise expo-nential models and thereby supports various survival tasks, such as competing risks and multi-state modeling, and further allows for estimation of time-varying effects and time-varying features. To also include multiple data sources and higher-order interaction effects into the model, we embed the model class in a neural network and thereby enable the si-multaneous estimation of both inherently interpretable structured regression inputs as well as deep neural network components which can potentially process additional unstructured data sources. A proof of concept is provided by using the framework to predict Alzheimer’s disease progression based on tabular and 3D point cloud data and applying it to synthetic data.

While Semi-supervised learning has gained much attention in computer vision on image data, yet limited research exists on its applicability in the time series domain. In this work, we investigate the transferability of state-of-the-art deep semi-supervised models from image to time series classification. We discuss the necessary model adaptations, in particular an appropriate model backbone architecture and the use of tailored data augmentation strategies. Based on these adaptations, we explore the potential of deep semi-supervised learning in the context of time series classification by evaluating our methods on large public time series classification problems with varying amounts of labelled samples. We perform extensive comparisons under a decidedly realistic and appropriate evaluation scheme with a unified reimplementation of all algorithms considered, which is yet lacking in the field. We find that these transferred semi-supervised models show significant performance gains over strong supervised, semi-supervised and self-supervised alternatives, especially for scenarios with very few labelled samples.

Allows for the specification of semi-structured deep distributional regression models which are fitted in a neural network as proposed by Ruegamer et al. (2023). Predictors can be modeled using structured (penalized) linear effects, structured non-linear effects or using an unstructured deep network model.

Learning the cumulative distribution function (CDF) of an outcome variable conditional on a set of features remains challenging, especially in high-dimensional settings. Conditional transformation models provide a semi-parametric approach that allows to model a large class of conditional CDFs without an explicit parametric distribution assumption and with only a few parameters. Existing estimation approaches within this class are, however, either limited in their complexity and applicability to unstructured data sources such as images or text, lack interpretability, or are restricted to certain types of outcomes. We close this gap by introducing the class of deep conditional transformation models which unifies existing approaches and allows to learn both interpretable (non-)linear model terms and more complex neural network predictors in one holistic framework. To this end we propose a novel network architecture, provide details on different model definitions and derive suitable constraints as well as network regularization terms. We demonstrate the efficacy of our approach through numerical experiments and applications.

We present neural mixture distributional regression (NMDR), a holistic framework to estimate complex finite mixtures of distributional regressions defined by flexible additive predictors. Our framework is able to handle a large number of mixtures of potentially different distributions in high-dimensional settings, allows for efficient and scalable optimization and can be applied to recent concepts that combine structured regression models with deep neural networks. While many existing approaches for mixture models address challenges in optimization of such and provide results for convergence under specific model assumptions, our approach is assumption-free and instead makes use of optimizers well-established in deep learning. Through extensive numerical experiments and a high-dimensional deep learning application we provide evidence that the proposed approach is competitive to existing approaches and works well in more complex scenarios.

The modeling of time-to-event data, also known as survival analysis, requires specialized methods that can deal with censoring and truncation, time-varying features and effects, and that extend to settings with multiple competing events. However, many machine learning methods for survival analysis only consider the standard setting with right-censored data and proportional hazards assumption. The methods that do provide extensions usually address at most a subset of these challenges and often require specialized software that can not be integrated into standard machine learning workflows directly. In this work, we present a very general machine learning framework for time-to-event analysis that uses a data augmentation strategy to reduce complex survival tasks to standard Poisson regression tasks. This reformulation is based on well developed statistical theory. With the proposed approach, any algorithm that can optimize a Poisson (log-)likelihood, such as gradient boosted trees, deep neural networks, model-based boosting and many more can be used in the context of time-to-event analysis. The proposed technique does not require any assumptions with respect to the distribution of event times or the functional shapes of feature and interaction effects. Based on the proposed framework we develop new methods that are competitive with specialized state of the art approaches in terms of accuracy, and versatility, but with comparatively small investments of programming effort or requirements for specialized methodological know-how.