Thomas Kneib

Anton Thielmann, René-Marcel Kruse, Thomas Kneib et al.

Deep neural networks (DNNs) have proven to be highly effective in a variety of tasks, making them the go-to method for problems requiring high-level predictive power. Despite this success, the inner workings of DNNs are often not transparent, making them difficult to interpret or understand. This lack of interpretability has led to increased research on inherently interpretable neural networks in recent years. Models such as Neural Additive Models (NAMs) achieve visual interpretability through the combination of classical statistical methods with DNNs. However, these approaches only concentrate on mean response predictions, leaving out other properties of the response distribution of the underlying data. We propose Neural Additive Models for Location Scale and Shape (NAMLSS), a modelling framework that combines the predictive power of classical deep learning models with the inherent advantages of distributional regression while maintaining the interpretability of additive models. The code is available at the following link: https://github.com/AnFreTh/NAMpy

Alexander März, Thomas Kneib

We present a unified probabilistic gradient boosting framework for regression tasks that models and predicts the entire conditional distribution of a univariate response variable as a function of covariates. Our likelihood-based approach allows us to either model all conditional moments of a parametric distribution, or to approximate the conditional cumulative distribution function via Normalizing Flows. As underlying computational backbones, our framework is based on XGBoost and LightGBM. Modelling and predicting the entire conditional distribution greatly enhances existing tree-based gradient boosting implementations, as it allows to create probabilistic forecasts from which prediction intervals and quantiles of interest can be derived. Empirical results show that our framework achieves state-of-the-art forecast accuracy.

Andreas Buchmüller, Gillian Kant, Christoph Weisser et al.

We present Twitmo, a package that provides a broad range of methods to collect, pre-process, analyze and visualize geo-tagged Twitter data. Twitmo enables the user to collect geo-tagged Tweets from Twitter and and provides a comprehensive and user-friendly toolbox to generate topic distributions from Latent Dirichlet Allocations (LDA), correlated topic models (CTM) and structural topic models (STM). Functions are included for pre-processing of text, model building and prediction. In addition, one of the innovations of the package is the automatic pooling of Tweets into longer pseudo-documents using hashtags and cosine similarities for better topic coherence. The package additionally comes with functionality to visualize collected data sets and fitted models in static as well as interactive ways and offers built-in support for model visualizations via LDAvis providing great convenience for researchers in this area. The Twitmo package is an innovative toolbox that can be used to analyze public discourse of various topics, political parties or persons of interest in space and time.

Fabian Lukassen, Christoph Weisser, Michael Schlee et al.

This paper introduces a novel changepoint detection framework that combines ensemble statistical methods with Large Language Models (LLMs) to enhance both detection accuracy and the interpretability of regime changes in time series data. Two critical limitations in the field are addressed. First, individual detection methods exhibit complementary strengths and weaknesses depending on data characteristics, making method selection non-trivial and prone to suboptimal results. Second, automated, contextual explanations for detected changes are largely absent. The proposed ensemble method aggregates results from ten distinct changepoint detection algorithms, achieving superior performance and robustness compared to individual methods. Additionally, an LLM-powered explanation pipeline automatically generates contextual narratives, linking detected changepoints to potential real-world historical events. For private or domain-specific data, a Retrieval-Augmented Generation (RAG) solution enables explanations grounded in user-provided documents. The open source Python framework demonstrates practical utility in diverse domains, including finance, political science, and environmental science, transforming raw statistical output into actionable insights for analysts and decision-makers.

Fabian Lukassen, Jan Herrmann, Christoph Weisser et al.

Prior work shows that Large Language Models (LLMs) can transform Explainable AI (XAI) outputs into Natural Language Explanations (NLEs) that score highly on quality metrics such as plausibility, coherence, and comprehensibility. But does explanation quality translate to practical usefulness? We investigate this question in a time-series energy forecasting domain through five controlled experiments (2,730 judgments across 60 test instances), each operationalising a distinct facet of usefulness studied in the XAI literature. Holding NLE quality constant at the high levels established by a prior factorial study, we find that NLEs do not improve task accuracy on any of the five tasks, while inflating self-reported confidence. A placebic control shows that this confidence boost is driven by text presence rather than content. In an out-of-distribution detection task, NLEs reduce the LLM judge's ability to flag unreliable predictions, providing false reassurance that masks model failure. We characterise these findings as the Quality-Usefulness Gap and argue that evaluation of the XAI-to-NLE pipeline must extend beyond text-quality metrics to downstream task performance.

Parastoo Semnani, Mihail Bogojeski, Florian Bley et al.

The successful application of machine learning (ML) in catalyst design relies on high-quality and diverse data to ensure effective generalization to novel compositions, thereby aiding in catalyst discovery. However, due to complex interactions, catalyst design has long relied on trial-and-error, a costly and labor-intensive process leading to scarce data that is heavily biased towards undesired, low-yield catalysts. Despite the rise of ML in this field, most efforts have not focused on dealing with the challenges presented by such experimental data. To address these challenges, we introduce a robust machine learning and explainable AI (XAI) framework to accurately classify the catalytic yield of various compositions and identify the contributions of individual components. This framework combines a series of ML practices designed to handle the scarcity and imbalance of catalyst data. We apply the framework to classify the yield of various catalyst compositions in oxidative methane coupling, and use it to evaluate the performance of a range of ML models: tree-based models, logistic regression, support vector machines, and neural networks. These experiments demonstrate that the methods used in our framework lead to a significant improvement in the performance of all but one of the evaluated models. Additionally, the decision-making process of each ML model is analyzed by identifying the most important features for predicting catalyst performance using XAI methods. Our analysis found that XAI methods, providing class-aware explanations, such as Layer-wise Relevance Propagation, identified key components that contribute specifically to high-yield catalysts. These findings align with chemical intuition and existing literature, reinforcing their validity. We believe that such insights can assist chemists in the development and identification of novel catalysts with superior performance.

Jonathan Henrich, Jan van Delden, Dominik Seidel et al.

Laser-scanned point clouds of forests make it possible to extract valuable information for forest management. To consider single trees, a forest point cloud needs to be segmented into individual tree point clouds. Existing segmentation methods are usually based on hand-crafted algorithms, such as identifying trunks and growing trees from them, and face difficulties in dense forests with overlapping tree crowns. In this study, we propose TreeLearn, a deep learning-based approach for tree instance segmentation of forest point clouds. TreeLearn is trained on already segmented point clouds in a data-driven manner, making it less reliant on predefined features and algorithms. Furthermore, TreeLearn is implemented as a fully automatic pipeline and does not rely on extensive hyperparameter tuning, which makes it easy to use. Additionally, we introduce a new manually segmented benchmark forest dataset containing 156 full trees. The data is generated by mobile laser scanning and contributes to create a larger and more diverse data basis for model development and fine-grained instance segmentation evaluation. We trained TreeLearn on forest point clouds of 6665 trees, labeled using the Lidar360 software. An evaluation on the benchmark dataset shows that TreeLearn performs as well as the algorithm used to generate its training data. Furthermore, the performance can be vastly improved by fine-tuning the model using manually annotated datasets. We evaluate TreeLearn on our benchmark dataset and the Wytham Woods dataset, outperforming the recent SegmentAnyTree, ForAINet and TLS2Trees methods. The TreeLearn code and all datasets that were created in the course of this work are made publicly available.

Arik Reuter, Anton Thielmann, Christoph Weisser et al.

Topic modelling was mostly dominated by Bayesian graphical models during the last decade. With the rise of transformers in Natural Language Processing, however, several successful models that rely on straightforward clustering approaches in transformer-based embedding spaces have emerged and consolidated the notion of topics as clusters of embedding vectors. We propose the Transformer-Representation Neural Topic Model (TNTM), which combines the benefits of topic representations in transformer-based embedding spaces and probabilistic modelling. Therefore, this approach unifies the powerful and versatile notion of topics based on transformer embeddings with fully probabilistic modelling, as in models such as Latent Dirichlet Allocation (LDA). We utilize the variational autoencoder (VAE) framework for improved inference speed and modelling flexibility. Experimental results show that our proposed model achieves results on par with various state-of-the-art approaches in terms of embedding coherence while maintaining almost perfect topic diversity. The corresponding source code is available at https://github.com/ArikReuter/TNTM.

Fabian Lukassen, Jan Herrmann, Christoph Weisser et al.

Explainable AI (XAI) methods like SHAP and LIME produce numerical feature attributions that remain inaccessible to non expert users. Prior work has shown that Large Language Models (LLMs) can transform these outputs into natural language explanations (NLEs), but it remains unclear which factors contribute to high-quality explanations. We present a systematic factorial study investigating how Forecasting model choice, XAI method, LLM selection, and prompting strategy affect NLE quality. Our design spans four models (XGBoost (XGB), Random Forest (RF), Multilayer Perceptron (MLP), and SARIMAX - comparing black-box Machine-Learning (ML) against classical time-series approaches), three XAI conditions (SHAP, LIME, and a no-XAI baseline), three LLMs (GPT-4o, Llama-3-8B, DeepSeek-R1), and eight prompting strategies. Using G-Eval, an LLM-as-a-judge evaluation method, with dual LLM judges and four evaluation criteria, we evaluate 660 explanations for time-series forecasting. Our results suggest that: (1) XAI provides only small improvements over no-XAI baselines, and only for expert audiences; (2) LLM choice dominates all other factors, with DeepSeek-R1 outperforming GPT-4o and Llama-3; (3) we observe an interpretability paradox: in our setting, SARIMAX yielded lower NLE quality than ML models despite higher prediction accuracy; (4) zero-shot prompting is competitive with self-consistency at 7-times lower cost; and (5) chain-of-thought hurts rather than helps.

Matthias Herp, Johannes Brachem, Michael Altenbuchinger et al.

Graphical Transformation Models (GTMs) are introduced as a novel approach to effectively model multivariate data with intricate marginals and complex dependency structures semiparametrically, while maintaining interpretability through the identification of varying conditional independencies. GTMs extend multivariate transformation models by replacing the Gaussian copula with a custom-designed multivariate transformation, offering two major advantages. Firstly, GTMs can capture more complex interdependencies using penalized splines, which also provide an efficient regularization scheme. Secondly, we demonstrate how to approximately regularize GTMs towards pairwise conditional independencies using a lasso penalty, akin to Gaussian graphical models. The model's robustness and effectiveness are validated through simulations, showcasing its ability to accurately learn complex dependencies and identify conditional independencies. Additionally, the model is applied to a benchmark astrophysics dataset, where the GTM demonstrates favorable performance compared to non-parametric vine copulas in learning complex multivariate distributions.

Jonathan Henrich, Christian Post, Maximilian Zilke et al.

To ensure animal welfare and effective management in pig farming, monitoring individual behavior is a crucial prerequisite. While monitoring tasks have traditionally been carried out manually, advances in machine learning have made it possible to collect individualized information in an increasingly automated way. Central to these methods is the localization of animals across space (object detection) and time (multi-object tracking). Despite extensive research of these two tasks in pig farming, a systematic benchmarking study has not yet been conducted. In this work, we address this gap by curating two datasets: PigDetect for object detection and PigTrack for multi-object tracking. The datasets are based on diverse image and video material from realistic barn conditions, and include challenging scenarios such as occlusions or bad visibility. For object detection, we show that challenging training images improve detection performance beyond what is achievable with randomly sampled images alone. Comparing different approaches, we found that state-of-the-art models offer substantial improvements in detection quality over real-time alternatives. For multi-object tracking, we observed that SORT-based methods achieve superior detection performance compared to end-to-end trainable models. However, end-to-end models show better association performance, suggesting they could become strong alternatives in the future. We also investigate characteristic failure cases of end-to-end models, providing guidance for future improvements. The detection and tracking models trained on our datasets perform well in unseen pens, suggesting good generalization capabilities. This highlights the importance of high-quality training data. The datasets and research code are made publicly available to facilitate reproducibility, re-use and further development.

Marcel Arpogaus, Thomas Kneib, Thomas Nagler et al.

Density regression models allow a comprehensive understanding of data by modeling the complete conditional probability distribution. While flexible estimation approaches such as normalizing flows (NF) work particularly well in multiple dimensions, interpreting the input-output relationship of such models is often difficult, due to the black-box character of deep learning models. In contrast, existing statistical methods for multivariate outcomes such as multivariate conditional transformation models (MCTM) are restricted in flexibility and are often not expressive enough to represent complex multivariate probability distributions. In this paper, we combine MCTM with state-of-the-art and autoregressive NF to leverage the transparency of MCTM for modeling interpretable feature effects on the marginal distributions in the first step and the flexibility of neural-network-based NF techniques to account for complex and non-linear relationships in the joint data distribution. We demonstrate our method's versatility in various numerical experiments and compare it with MCTM and other NF models on both simulated and real-world data.

David Rügamer, Philipp F. M. Baumann, Thomas Kneib et al.

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.

Elisabeth Waldmann, David Taylor-Robinson, Nadja Klein et al.

Joint Models for longitudinal and time-to-event data have gained a lot of attention in the last few years as they are a helpful technique to approach common a data structure in clinical studies where longitudinal outcomes are recorded alongside event times. Those two processes are often linked and the two outcomes should thus be modeled jointly in order to prevent the potential bias introduced by independent modelling. Commonly, joint models are estimated in likelihood based expectation maximization or Bayesian approaches using frameworks where variable selection is problematic and which do not immediately work for high-dimensional data. In this paper, we propose a boosting algorithm tackling these challenges by being able to simultaneously estimate predictors for joint models and automatically select the most influential variables even in high-dimensional data situations. We analyse the performance of the new algorithm in a simulation study and apply it to the Danish cystic fibrosis registry which collects longitudinal lung function data on patients with cystic fibrosis together with data regarding the onset of pulmonary infections. This is the first approach to combine state-of-the art algorithms from the field of machine-learning with the model class of joint models, providing a fully data-driven mechanism to select variables and predictor effects in a unified framework of boosting joint models.