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The evolution of many dynamical systems that describe relationships or interactions between objects can be effectively modeled by temporal networks, which are typically represented as a sequence of static network snapshots. In this paper, we introduce a novel random walk based approach that can identify clusters of time-snapshots in which network community structures are stable. This allows to detect significant structural shifts over time, such as the splitting, merging, birth, or death of communities. We also provide a low-dimensional representation of entire snapshots, placing those with similar community structure close to each other in the feature space. To validate our approach, we develop an agent-based algorithm that generates synthetic datasets with the desired characteristic properties, enabling thorough testing and benchmarking. We further demonstrate the effectiveness and broad applicability of our technique by testing it on various social dynamics models and real-world datasets and comparing its performance to several state-of-the-art algorithms. Our findings highlight the strength of our approach to correctly capture and analyze the dynamics of complex systems.

Recent advances in deep learning and natural language generation have significantly improved image captioning, enabling automated, human-like descriptions for visual content. In this work, we apply these captioning techniques to generate clinician-like interpretations of ECG data. This study leverages existing ECG datasets accompanied by free-text reports authored by healthcare professionals (HCPs) as training data. These reports, while often inconsistent, provide a valuable foundation for automated learning. We introduce an encoder-decoder-based method that uses these reports to train models to generate detailed descriptions of ECG episodes. This represents a significant advancement in ECG analysis automation, with potential applications in zero-shot classification and automated clinical decision support. The model is tested on various datasets, including both 1- and 12-lead ECGs. It significantly outperforms the state-of-the-art reference model by Qiu et al., achieving a METEOR score of 55.53% compared to 24.51% achieved by the reference model. Furthermore, several key design choices are discussed, providing a comprehensive overview of current challenges and innovations in this domain. The source codes for this research are publicly available in our Git repository https://git.zib.de/ableich/ecg-comment-generation-public

Table processing, a key task in natural language processing, has significantly benefited from recent advancements in language models (LMs). However, the capabilities of LMs in table-to-text generation, which transforms structured data into coherent narrative text, require an in-depth investigation, especially with current open-source models. This study explores the effectiveness of various in-context learning strategies in LMs across benchmark datasets, focusing on the impact of providing examples to the model. More importantly, we examine a real-world use case, offering valuable insights into practical applications. To complement traditional evaluation metrics, we employ a large language model (LLM) self-evaluation approach using chain-of-thought reasoning and assess its correlation with human-aligned metrics like BERTScore. Our findings highlight the significant impact of examples in improving table-to-text generation and suggest that, while LLM self-evaluation has potential, its current alignment with human judgment could be enhanced. This points to the need for more reliable evaluation methods., Comment: 15 pages

Accurate diagnosis of heart arrhythmias requires the interpretation of electrocardiograms (ECG), which capture the electrical activity of the heart. Automating this process through machine learning is challenging due to the need for large annotated datasets, which are difficult and costly to collect. To address this issue, transfer learning is often employed, where models are pre-trained on large datasets and fine-tuned for specific ECG classification tasks with limited labeled data. Self-supervised learning has become a widely adopted pre-training method, enabling models to learn meaningful representations from unlabeled datasets. In this work, we explore the joint-embedding predictive architecture (JEPA) for self-supervised learning from ECG data. Unlike invariance-based methods, JEPA does not rely on hand-crafted data augmentations, and unlike generative methods, it predicts latent features rather than reconstructing input data. We create a large unsupervised pre-training dataset by combining ten public ECG databases, amounting to over one million records. We pre-train Vision Transformers using JEPA on this dataset and fine-tune them on various PTB-XL benchmarks. Our results show that JEPA outperforms existing invariance-based and generative approaches, achieving an AUC of 0.945 on the PTB-XL all statements task. JEPA consistently learns the highest quality representations, as demonstrated in linear evaluations, and proves advantageous for pre-training even in the absence of additional data.

Advancements in natural language processing have revolutionized the way we can interact with digital information systems, such as databases, making them more accessible. However, challenges persist, especially when accuracy is critical, as in the biomedical domain. A key issue is the hallucination problem, where models generate information unsupported by the underlying data, potentially leading to dangerous misinformation. This paper presents a novel approach designed to bridge this gap by combining Large Language Models (LLM) and Knowledge Graphs (KG) to improve the accuracy and reliability of question-answering systems, on the example of a biomedical KG. Built on the LangChain framework, our method incorporates a query checker that ensures the syntactical and semantic validity of LLM-generated queries, which are then used to extract information from a Knowledge Graph, substantially reducing errors like hallucinations. We evaluated the overall performance using a new benchmark dataset of 50 biomedical questions, testing several LLMs, including GPT-4 Turbo and llama3:70b. Our results indicate that while GPT-4 Turbo outperforms other models in generating accurate queries, open-source models like llama3:70b show promise with appropriate prompt engineering. To make this approach accessible, a user-friendly web-based interface has been developed, allowing users to input natural language queries, view generated and corrected Cypher queries, and verify the resulting paths for accuracy. Overall, this hybrid approach effectively addresses common issues such as data gaps and hallucinations, offering a reliable and intuitive solution for question answering systems. The source code for generating the results of this paper and for the user-interface can be found in our Git repository: https://git.zib.de/lpusch/cyphergenkg-gui

This study investigates the spatial integration of agent-based models (ABMs) and compartmental models for infectious disease modeling, presenting a novel hybrid approach and examining its implications. ABMs offer detailed insights by simulating interactions and decisions among individuals but are computationally expensive for large populations. Compartmental models capture population-level dynamics more efficiently but lack granular detail. We developed a hybrid model that aims to balance the granularity of ABMs with the computational efficiency of compartmental models, offering a more nuanced understanding of disease spread in diverse scenarios, including large populations. This model spatially couples discrete and continuous populations by integrating an ordinary differential equation model with a spatially explicit ABM. Our key objectives were to systematically assess the consistency of disease dynamics and the computational efficiency across various configurations. For this, we evaluated two experimental scenarios and varied the influence of each sub-model via spatial distribution. In the first, the ABM component modeled a homogeneous population; in the second, it simulated a heterogeneous population with landscape-driven movement. Results show that the hybrid model can significantly reduce computational costs but is sensitive to between-model differences, highlighting the importance of model equivalence in hybrid approaches. The code is available at: git.zib.de/ibostanc/hybrid_abm_ode, Comment: This is the revised and published version. We have fixed minor issues, improved clarity, added context on prior research, and expanded the discussion in Section 6

Agent-based models (ABMs) offer a powerful framework for understanding complex systems. However, their computational demands often become a significant barrier as the number of agents and complexity of the simulation increase. Traditional ABM platforms often struggle to fully exploit modern computing resources, hindering the development of large-scale simulations. This paper presents Vahana.jl, a high performance computing open source framework that aims to address these limitations. Building on the formalism of synchronous graph dynamical systems, Vahana.jl is especially well suited for models with a focus on (social) networks. The framework seamlessly supports distribution across multiple compute nodes, enabling simulations that would otherwise be beyond the capabilities of a single machine. Implemented in Julia, Vahana.jl leverages the interactive Read-Eval-Print Loop (REPL) environment, facilitating rapid model development and experimentation.

This paper introduces a novel hybrid model combining Partial Differential Equations (PDEs) and Ordinary Differential Equations (ODEs) to simulate infectious disease dynamics across geographic regions. By leveraging the spatial detail of PDEs and the computational efficiency of ODEs, the model enables rapid evaluation of public health interventions. Applied to synthetic environments and real-world scenarios in Lombardy, Italy, and Berlin, Germany, the model highlights how interactions between PDE and ODE regions affect infection dynamics, especially in high-density areas. Key findings reveal that the placement of model boundaries in densely populated regions can lead to inaccuracies in infection spread, suggesting that boundaries should be positioned in areas of lower population density to better reflect transmission dynamics. Additionally, regions with low population density hinder infection flow, indicating a need for incorporating, e.g., jumps in the model to enhance its predictive capabilities. Results indicate that the hybrid model achieves a balance between computational speed and accuracy, making it a valuable tool for policymakers in real-time decision-making and scenario analysis in epidemiology and potentially in other fields requiring similar modeling approaches.

The recent COVID-19 pandemic has thrown the importance of accurately forecasting contagion dynamics and learning infection parameters into sharp focus. At the same time, effective policy-making requires knowledge of the uncertainty on such predictions, in order, for instance, to be able to ready hospitals and intensive care units for a worst-case scenario without needlessly wasting resources. In this work, we apply a novel and powerful computational method to the problem of learning probability densities on contagion parameters and providing uncertainty quantification for pandemic projections. Using a neural network, we calibrate an ODE model to data of the spread of COVID-19 in Berlin in 2020, achieving both a significantly more accurate calibration and prediction than Markov-Chain Monte Carlo (MCMC)-based sampling schemes. The uncertainties on our predictions provide meaningful confidence intervals e.g. on infection figures and hospitalisation rates, while training and running the neural scheme takes minutes where MCMC takes hours. We show convergence of our method to the true posterior on a simplified SIR model of epidemics, and also demonstrate our method's learning capabilities on a reduced dataset, where a complex model is learned from a small number of compartments for which data is available.

The sharing and citation of research data is becoming increasingly recognized as an essential building block in scientific research across various fields and disciplines. Sharing research data allows other researchers to reproduce results, replicate findings, and build on them. Ultimately, this will foster faster cycles in knowledge generation. Some disciplines, such as astronomy or bioinformatics, already have a long history of sharing data; many others do not. The current landscape of so-called research data repositories is diverse. This review aims to perform a technology review on existing data repositories/portals with a focus on mathematical research data.

Mathematical world knowledge is a fundamental component of Wikidata. However, to date, no expertly curated knowledge graph has focused specifically on contemporary mathematics. Addressing this gap, the Mathematical Research Data Initiative (MaRDI) has developed a comprehensive knowledge graph that links multimodal research data in mathematics. This encompasses traditional research data items like datasets, software, and publications and includes semantically advanced objects such as mathematical formulas and hypotheses. This paper details the abilities of the MaRDI knowledge graph, which is based on Wikibase, leading up to its inaugural public release, codenamed Bravo, available on https://portal.mardi4nfdi.de., Comment: Accepted at Wikidata'23: Wikidata workshop at ISWC 2023

Implantable Cardiac Monitor (ICM) devices are demonstrating as of today, the fastest-growing market for implantable cardiac devices. As such, they are becoming increasingly common in patients for measuring heart electrical activity. ICMs constantly monitor and record a patient's heart rhythm and when triggered - send it to a secure server where health care professionals (denote HCPs from here on) can review it. These devices employ a relatively simplistic rule-based algorithm (due to energy consumption constraints) to alert for abnormal heart rhythms. This algorithm is usually parameterized to an over-sensitive mode in order to not miss a case (resulting in relatively high false-positive rate) and this, combined with the device's nature of constantly monitoring the heart rhythm and its growing popularity, results in HCPs having to analyze and diagnose an increasingly growing amount of data. In order to reduce the load on the latter, automated methods for ECG analysis are nowadays becoming a great tool to assist HCPs in their analysis. While state-of-the-art algorithms are data-driven rather than rule-based, training data for ICMs often consist of specific characteristics which make its analysis unique and particularly challenging. This study presents the challenges and solutions in automatically analyzing ICM data and introduces a method for its classification that outperforms existing methods on such data. As such, it could be used in numerous ways such as aiding HCPs in the analysis of ECGs originating from ICMs by e.g. suggesting a rhythm type.

Recommender systems suffer from the cold-start problem whenever a new user joins the platform or a new item is added to the catalog. To address item cold-start, we propose to replace the embedding layer in sequential recommenders with a dynamic storage that has no learnable weights and can keep an arbitrary number of representations. In this paper, we present FELRec, a large embedding network that refines the existing representations of users and items in a recursive manner, as new information becomes available. In contrast to similar approaches, our model represents new users and items without side information and time-consuming finetuning, instead it runs a single forward pass over a sequence of existing representations. During item cold-start, our method outperforms similar method by 29.50%-47.45%. Further, our proposed model generalizes well to previously unseen datasets in zero-shot settings. The source code is publicly available at https://github.com/kweimann/FELRec .

Large-scale perturbations in the microbiome constitution are strongly correlated, whether as a driver or a consequence, with the health and functioning of human physiology. However, understanding the difference in the microbiome profiles of healthy and ill individuals can be complicated due to the large number of complex interactions among microbes. We propose to model these interactions as a time-evolving graph whose nodes are microbes and edges are interactions among them. Motivated by the need to analyse such complex interactions, we develop a method that learns a low-dimensional representation of the time-evolving graph and maintains the dynamics occurring in the high-dimensional space. Through our experiments, we show that we can extract graph features such as clusters of nodes or edges that have the highest impact on the model to learn the low-dimensional representation. This information can be crucial to identify microbes and interactions among them that are strongly correlated with clinical diseases. We conduct our experiments on both synthetic and real-world microbiome datasets.

More and more diseases have been found to be strongly correlated with disturbances in the microbiome constitution, e.g., obesity, diabetes, or some cancer types. Thanks to modern high-throughput omics technologies, it becomes possible to directly analyze human microbiome and its influence on the health status. Microbial communities are monitored over long periods of time and the associations between their members are explored. These relationships can be described by a time-evolving graph. In order to understand responses of the microbial community members to a distinct range of perturbations such as antibiotics exposure or diseases and general dynamical properties, the time-evolving graph of the human microbial communities has to be analyzed. This becomes especially challenging due to dozens of complex interactions among microbes and metastable dynamics. The key to solving this problem is the representation of the time-evolving graphs as fixed-length feature vectors preserving the original dynamics. We propose a method for learning the embedding of the time-evolving graph that is based on the spectral analysis of transfer operators and graph kernels. We demonstrate that our method can capture temporary changes in the time-evolving graph on both created synthetic data and real-world data. Our experiments demonstrate the efficacy of the method. Furthermore, we show that our method can be applied to human microbiome data to study dynamic processes.

Transition path theory (TPT) for diffusion processes is a framework for analysing the transitions of multiscale ergodic diffusion processes between disjoint metastable subsets of state space. Most methods for applying TPT involve the construction of a Markov state model on a discretisation of state space that approximates the underlying diffusion process. However, the assumption of Markovianity is difficult to verify in practice, and there are to date no known error bounds or convergence results for these methods. We propose a Monte Carlo method for approximating the forward committor, probability current, and streamlines from TPT for diffusion processes. Our method uses only sample trajectory data and partitions of state space based on Voronoi tessellations. It does not require the construction of a Markovian approximating process. We rigorously prove error bounds for the approximate TPT objects and use these bounds to show convergence to their exact counterparts in the limit of arbitrarily fine discretisation. We illustrate some features of our method by application to a process that solves the Smoluchowski equation on a triple-well potential., Comment: 25 pages, 4 figures; minor change in wording, title modification

We develop a data-driven method to learn chemical reaction networks from trajectory data. Modeling the reaction system as a continuous-time Markov chain and assuming the system is fully observed, our method learns the propensity functions of the system with predetermined basis functions by maximizing the likelihood function of the trajectory data under $l^1$ sparse regularization. We demonstrate our method with numerical examples using synthetic data and carry out an asymptotic analysis of the proposed learning procedure in the infinite-data limit.

The bit-reversed permutation is a famous task in signal processing and is key to efficient implementation of the fast Fourier transform. This paper presents optimized C++11 implementations of five extant methods for computing the bit-reversed permutation: Stockham auto-sort, naive bitwise swapping, swapping via a table of reversed bytes, local pairwise swapping of bits, and swapping via a cache-localized matrix buffer. Three new strategies for performing the bit-reversed permutation in C++11 are proposed: an inductive method using the bitwise XOR operation, a template-recursive closed form, and a cache-oblivious template-recursive approach, which reduces the bit-reversed permutation to smaller bit-reversed permutations and a square matrix transposition. These new methods are compared to the extant approaches in terms of theoretical runtime, empirical compile time, and empirical runtime. The template-recursive cache-oblivious method is shown to be competitive with the fastest known method; however, we demonstrate that the cache-oblivious method can more readily benefit from parallelization on multiple cores and on the GPU.

Background: High-throughput proteomics techniques, such as mass spectrometry (MS)-based approaches, produce very high-dimensional data-sets. In a clinical setting one is often interested in how mass spectra differ between patients of different classes, for example spectra from healthy patients vs. spectra from patients having a particular disease. Machine learning algorithms are needed to (a) identify these discriminating features and (b) classify unknown spectra based on this feature set. Since the acquired data is usually noisy, the algorithms should be robust against noise and outliers, while the identified feature set should be as small as possible. Results: We present a new algorithm, Sparse Proteomics Analysis (SPA), based on the theory of compressed sensing that allows us to identify a minimal discriminating set of features from mass spectrometry data-sets. We show (1) how our method performs on artificial and real-world data-sets, (2) that its performance is competitive with standard (and widely used) algorithms for analyzing proteomics data, and (3) that it is robust against random and systematic noise. We further demonstrate the applicability of our algorithm to two previously published clinical data-sets.

In the framework of time series analysis with recurrence networks, we introduce a self-adaptive method that determines the elusive recurrence threshold and identifies metastable states in complex real-world time series. As initial step, we introduce a way to set the embedding parameters used to reconstruct the state space from the time series. We set them as the ones giving the maximum Shannon entropy for the first simultaneous minima of recurrence rate and Shannon entropy. To identify metastable states, as well as the transitions between them, we use a soft partitioning algorithm for module finding which is specifically developed for the case in which a system shows metastability. We illustrate our method with two complex time series examples. Finally, we show the robustness of our method for identifying metastable states. Our results suggest that our method is robust for identifying metastable states in complex time series, even when introducing considerable levels of noise and missing data points., Comment: Changed title, shortened examples, modified figures and performed a couple of changes to the method: fixed error in description of embedding parameters setting and classification of data points