arXiv subjects

Ulf Leser

Publications and source records attributed to Ulf Leser.

At least 19 recordsLinked to original sources

arXiv2026

Augur: Pre-Execution Energy Prediction for Workflow Tasks in Heterogeneous Clusters

Scientific workflows are widely used to process large quantities of data, leading to significant energy consumption and carbon emissions. To reduce this environmental impact, energy and carbon-aware scheduling approaches could be employed. However, such methods require runtime and energy predictions, which are typically only available for workflows that have been executed previously. Meanwhile, scientists may execute new or modified workflows, use workflows with different input data, or run them on alternative infrastructure. To address this critical gap, we propose Augur, a novel method to predict the energy consumption of scientific workflow tasks prior to execution. By efficiently profiling both the available cluster infrastructure and the workflow at hand, Augur is capable of predicting the overall energy consumption of the workflow with a median prediction error of $16.3\pm15.3\%$ compared to Ichnos, an energy estimation method that uses fitted power models, and $18.2\pm14.7\%$ compared to Intel RAPL, as observed in our experimental evaluation on public and private cloud infrastructure. Relying on only minimal historical execution data, Augur outperforms two state-of-the-art methods in predicting both task runtime and total workflow energy, providing a robust foundation for energy-efficient and carbon-aware scientific data analysis.

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arXiv2026

Nf-PEAK: Process-Based Energy Attribution for Nextflow Workflows on Kubernetes Clusters

Scientific workflows are pipelines of interdependent tasks. They are increasingly executed on shared Kubernetes clusters via workflow engines such as Nextflow. Their energy consumption matters for both cost and sustainability. It is necessary to examine and optimize workflow tasks individually, because they can be very heterogeneous. However, estimating task-level energy on clusters is difficult: Intel RAPL counters report only node-level energy, access to counters and host process information is typically restricted, and concurrent workloads introduce resource contention and measurement noise. We present Nf-PEAK, a containerized method to attribute CPU-package and DRAM energy to individual processes and Nextflow tasks. Nf-PEAK (i) identifies workflow pods, (ii) maps pods to host processes via cgroup metadata, (iii) samples RAPL and per-process performance counters, and (iv) applies a non-linear energy-credit model before aggregating results at task level. On a Kubernetes cluster, we evaluate three nf-core workflows under controlled co-located CPU load. Nf-PEAK reaches an average Mean Absolute Percentage Error of 6.6% in isolated runs and 10.9% when an unrelated workload saturates 8 of 32 hardware threads per node, and remains stable across 2, 3, 4, and 8 nodes. Compared to the state-of-the-art Kubernetes tool Kepler, Nf-PEAK yields lower error on average, particularly under co-located load.

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arXiv2026

Supporting Workflow Reproducibility by Linking Bioinformatics Tools across Papers and Executable Code

Motivation: The rapid growth of biological data has intensified the need for transparent, reproducible, and well-documented computational workflows. The ability to clearly connect the steps of a workflow in the code with their description in a paper would improve workflow comprehension, support reproducibility, and facilitate reuse. This task requires the linking of bioinformatics tools in workflow code with their mentions in a published workflow description. Results: We present CoPaLink, an automated approach that integrates three components: named entity recognition (NER) for identifying tool mentions in scientific text, NER for tool mentions in workflow code, and entity resolution based on word embedding similarity. We propose approaches for all three steps, achieving a high individual F1-measure (77 - 90) and a joint accuracy of 66 when evaluated on Nextflow workflows using Sentence-BERT. CoPaLink leverages corpora of scientific articles and workflow executable code with curated tool annotations to bridge the gap between narrative descriptions and workflow implementations. Availability: The code is available at https://gitlab.liris.cnrs.fr/sharefair/copalink-experiments and https://gitlab.liris.cnrs.fr/sharefair/copalink. The corpora are also available: CPL-Article (https://doi.org/10.5281/zenodo.20746904), CPL-Code (https://doi.org/10.5281/zenodo.20746970) and CPL-Gold-Entity-Resolution (https://doi.org/10.5281/zenodo.20746994).

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arXiv2025

HyProv: Hybrid Provenance Management for Scientific Workflows

Provenance plays a crucial role in scientific workflow execution, for instance by providing data for failure analysis, real-time monitoring, or statistics on resource utilization for right-sizing allocations. The workflows themselves, however, become increasingly complex in terms of involved components. Furthermore, they are executed on distributed cluster infrastructures, which makes the real-time collection, integration, and analysis of provenance data challenging. Existing provenance systems struggle to balance scalability, real-time processing, online provenance analytics, and integration across different components and compute resources. Moreover, most provenance solutions are not workflow-aware; by focusing on arbitrary workloads, they miss opportunities for workflow systems where optimization and analysis can exploit the availability of a workflow specification that dictates, to some degree, task execution orders and provides abstractions for physical tasks at a logical level. In this paper, we present HyProv, a hybrid provenance management system that combines centralized and federated paradigms to offer scalable, online, and workflow-aware queries over workflow provenance traces. HyProv uses a centralized component for efficient management of the small and stable workflow-specification-specific provenance, and complements this with federated querying over different scalable monitoring and provenance databases for the large-scale execution logs. This enables low-latency access to current execution data. Furthermore, the design supports complex provenance queries, which we exemplify for the workflow system Airflow in combination with the resource manager Kubernetes. Our experiments indicate that HyProv scales to large workflows, answers provenance queries with sub-second latencies, and adds only modest CPU and memory overhead to the cluster.

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arXiv2025

A Systematic Evaluation of the Potential of Carbon-Aware Execution for Scientific Workflows

Scientific workflows are critical to scientific data analysis and often involve computationally intensive processing of large datasets on compute clusters. As such, their execution tends to be long-running and resource-intensive, resulting in significant energy consumption and carbon emissions. While carbon-aware computing methods have received considerable attention in general cloud contexts, their application to scientific data analysis workflows remains a critical research gap. Our study addresses this oversight by showing how the delay tolerance, interruptibility, and scalability of scientific workflows can be leveraged for a significantly more sustainable execution model. In this study, we first quantify the problem of carbon emissions associated with running scientific workflows, and then demonstrate the transformative potential for carbon-aware workflow execution. We estimate the carbon footprint of seven real-world Nextflow workflows executed on diverse dedicated cluster and public cloud resources using high-resolution average and marginal grid carbon intensity data from open and commercial data providers. Furthermore, we conduct a systematic evaluation of the impact of carbon-aware temporal shifting, and the dynamic pausing and resuming of the workflow. Moreover, we investigate the impact of resource scaling at both workflow and workflow task levels. Finally, we report substantial potential reductions in overall carbon emissions, with temporal shifting capable of decreasing emissions by over 80%, and resource scaling by 67%.

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arXiv2025

A Terminology for Scientific Workflow Systems

The term scientific workflow has evolved over the last two decades to encompass a broad range of compositions of interdependent compute tasks and data movements. It has also become an umbrella term for processing in modern scientific applications. Today, many scientific applications can be considered as workflows made of multiple dependent steps, and hundreds of workflow management systems (WMSs) have been developed to manage and run these workflows. However, no turnkey solution has emerged to address the diversity of scientific processes and the infrastructure on which they are implemented. Instead, new research problems requiring the execution of scientific workflows with some novel feature often lead to the development of an entirely new WMS. A direct consequence is that many existing WMSs share some salient features, offer similar functionalities, and can manage the same categories of workflows but also have some distinct capabilities. This situation makes researchers who develop workflows face the complex question of selecting a WMS. This selection can be driven by technical considerations, to find the system that is the most appropriate for their application and for the resources available to them, or other factors such as reputation, adoption, strong community support, or long-term sustainability. To address this problem, a group of WMS developers and practitioners joined their efforts to produce a community-based terminology of WMSs. This paper summarizes their findings and introduces this new terminology to characterize WMSs. This terminology is composed of fives axes: workflow characteristics, composition, orchestration, data management, and metadata capture. Each axis comprises several concepts that capture the prominent features of WMSs. Based on this terminology, this paper also presents a classification of 23 existing WMSs according to the proposed axes and terms.

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arXiv2025

Strategies to Measure Energy Consumption Using RAPL During Workflow Execution on Commodity Clusters

In science, problems in many fields can be solved by processing datasets using a series of computationally expensive algorithms, sometimes referred to as workflows. Traditionally, the configurations of these workflows are optimized to achieve a short runtime for the given task and dataset on a given (often distributed) infrastructure. However, recently more attention has been drawn to energy-efficient computing, due to the negative impact of energy-inefficient computing on the environment and energy costs. To be able to assess the energy-efficiency of a given workflow configuration, reliable and accurate methods to measure the energy consumption of a system are required. One approach is the usage of built-in hardware energy counters, such as Intel RAPL. Unfortunately, effectively using RAPL for energy measurement within a workflow on a managed cluster with the typical deep software infrastructure stack can be difficult, for instance because of limited privileges and the need for communication between nodes. In this paper, we describe three ways to implement RAPL energy measurement on a Kubernetes cluster while executing scientific workflows utilizing the Nextflow workflow engine. We compare them by utilizing a set of eight criteria that should be fulfilled for accurate measurement, such as the ability to react to workflow faults, portability, and added overhead. We highlight advantages and drawbacks of each method and discuss challenges and pitfalls, as well as ways to avoid them. We also empirically evaluate all methods, and find that approaches using a shell script and a Nextflow plugin are both effective and easy to implement. Additionally, we find that measuring the energy consumption of a single task is straight forward when only one task runs at a time, but concurrent task executions on the same node require approximating per-task energy usage using metrics such as CPU utilization.

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arXiv2025

Knowledge-augmented Pre-trained Language Models for Biomedical Relation Extraction

Automatic relationship extraction (RE) from biomedical literature is critical for managing the vast amount of scientific knowledge produced each year. In recent years, utilizing pre-trained language models (PLMs) has become the prevalent approach in RE. Several studies report improved performance when incorporating additional context information while fine-tuning PLMs for RE. However, variations in the PLMs applied, the databases used for augmentation, hyper-parameter optimization, and evaluation methods complicate direct comparisons between studies and raise questions about the generalizability of these findings. Our study addresses this research gap by evaluating PLMs enhanced with contextual information on five datasets spanning four relation scenarios within a consistent evaluation framework. We evaluate three baseline PLMs and first conduct extensive hyperparameter optimization. After selecting the top-performing model, we enhance it with additional data, including textual entity descriptions, relational information from knowledge graphs, and molecular structure encodings. Our findings illustrate the importance of i) the choice of the underlying language model and ii) a comprehensive hyperparameter optimization for achieving strong extraction performance. Although inclusion of context information yield only minor overall improvements, an ablation study reveals substantial benefits for smaller PLMs when such external data was included during fine-tuning.

cs.CL↗

arXiv2025

Enhancing Document Retrieval for Curating N-ary Relations in Knowledge Bases

Curation of biomedical knowledge bases (KBs) relies on extracting accurate multi-entity relational facts from the literature - a process that remains largely manual and expert-driven. An essential step in this workflow is retrieving documents that can support or complete partially observed n-ary relations. We present a neural retrieval model designed to assist KB curation by identifying documents that help fill in missing relation arguments and provide relevant contextual evidence. To reduce dependence on scarce gold-standard training data, we exploit existing KB records to construct weakly supervised training sets. Our approach introduces two key technical contributions: (i) a layered contrastive loss that enables learning from noisy and incomplete relational structures, and (ii) a balanced sampling strategy that generates high-quality negatives from diverse KB records. On two biomedical retrieval benchmarks, our approach achieves state-of-the-art performance, outperforming strong baselines in NDCG@10 by 5.7 and 3.7 percentage points, respectively.

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arXiv2025

CLaP -- State Detection from Time Series

The ever-growing amount of sensor data from machines, smart devices, and the environment leads to an abundance of high-resolution, unannotated time series (TS). These recordings encode recognizable properties of latent states and transitions from physical phenomena that can be modelled as abstract processes. The unsupervised localization and identification of these states and their transitions is the task of time series state detection (TSSD). Current TSSD algorithms employ classical unsupervised learning techniques, to infer state membership directly from feature space. This limits their predictive power, compared to supervised learning methods, which can exploit additional label information. We introduce CLaP, a new, highly accurate and efficient algorithm for TSSD. It leverages the predictive power of time series classification for TSSD in an unsupervised setting by applying novel self-supervision techniques to detect whether data segments emerge from the same state. To this end, CLaP cross-validates a classifier with segment-labelled subsequences to quantify confusion between segments. It merges labels from segments with high confusion, representing the same latent state, if this leads to an increase in overall classification quality. We conducted an experimental evaluation using 405 TS from five benchmarks and found CLaP to be significantly more precise in detecting states than six state-of-the-art competitors. It achieves the best accuracy-runtime tradeoff and is scalable to large TS. We provide a Python implementation of CLaP, which can be deployed in TS analysis workflows.

cs.LG↗

arXiv2025

Exploring the Potential of Carbon-Aware Execution for Scientific Workflows

Scientific workflows are widely used to automate scientific data analysis and often involve processing large quantities of data on compute clusters. As such, their execution tends to be long-running and resource intensive, leading to significant energy consumption and carbon emissions. Meanwhile, a wealth of carbon-aware computing methods have been proposed, yet little work has focused specifically on scientific workflows, even though they present a substantial opportunity for carbon-aware computing because they are inherently delay tolerant, efficiently interruptible, and highly scalable. In this study, we demonstrate the potential for carbon-aware workflow execution. For this, we estimate the carbon footprint of two real-world Nextflow workflows executed on cluster infrastructure. We use a linear power model for energy consumption estimates and real-world average and marginal CI data for two regions. We evaluate the impact of carbon-aware temporal shifting, pausing and resuming, and resource scaling. Our findings highlight significant potential for reducing emissions of workflows and workflow tasks.

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arXiv2025

WOW: Workflow-Aware Data Movement and Task Scheduling for Dynamic Scientific Workflows

Scientific workflows process extensive data sets over clusters of independent nodes, which requires a complex stack of infrastructure components, especially a resource manager (RM) for task-to-node assignment, a distributed file system (DFS) for data exchange between tasks, and a workflow engine to control task dependencies. To enable a decoupled development and installation of these components, current architectures place intermediate data files during workflow execution independently of the future workload. In data-intensive applications, this separation results in suboptimal schedules, as tasks are often assigned to nodes lacking input data, causing network traffic and bottlenecks. This paper presents WOW, a new scheduling approach for dynamic scientific workflow systems that steers both data movement and task scheduling to reduce network congestion and overall runtime. For this, WOW creates speculative copies of intermediate files to prepare the execution of subsequently scheduled tasks. WOW supports modern workflow systems that gain flexibility through the dynamic construction of execution plans. We prototypically implemented WOW for the popular workflow engine Nextflow using Kubernetes as a resource manager. In experiments with 16 synthetic and real workflows, WOW reduced makespan in all cases, with improvement of up to 94.5% for workflow patterns and up to 53.2% for real workflows, at a moderate increase of temporary storage space. It also has favorable effects on CPU allocation and scales well with increasing cluster size.

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arXiv2024

Fast and Exact Similarity Search in less than a Blink of an Eye

Similarity search is a fundamental operation for analyzing data series (DS), which are ordered sequences of real values. To enhance efficiency, summarization techniques are employed that reduce the dimensionality of DS. SAX-based approaches are the state-of-the-art for exact similarity queries, but their performance degrades for high-frequency signals, such as noisy data, or for high-frequency DS. In this work, we present the SymbOlic Fourier Approximation index (SOFA), which implements fast, exact similarity queries. SOFA is based on two building blocks: a tree index (inspired by MESSI) and the SFA symbolic summarization. It makes use of a learned summarization method called Symbolic Fourier Approximation (SFA), which is based on the Fourier transform and utilizes a data-adaptive quantization of the frequency domain. To better capture relevant information in high-frequency signals, SFA selects the Fourier coefficients by highest variance, resulting in a larger value range, thus larger quantization bins. The tree index solution employed by SOFA makes use of the GEMINI-approach to answer exact similarity search queries using lower bounding distance measures, and an efficient SIMD implementation. We further propose a novel benchmark comprising $17$ diverse datasets, encompassing 1 billion DS. Our experimental results demonstrate that SOFA outperforms existing methods on exact similarity queries: it is up to 10 times faster than a parallel sequential scan, 3-4 times faster than FAISS, and 2 times faster on average than MESSI. For high-frequency datasets, we observe a remarkable 38-fold performance improvement.

cs.DB↗

arXiv2024

Workflows Community Summit 2024: Future Trends and Challenges in Scientific Workflows

The Workflows Community Summit gathered 111 participants from 18 countries to discuss emerging trends and challenges in scientific workflows, focusing on six key areas: time-sensitive workflows, AI-HPC convergence, multi-facility workflows, heterogeneous HPC environments, user experience, and FAIR computational workflows. The integration of AI and exascale computing has revolutionized scientific workflows, enabling higher-fidelity models and complex, time-sensitive processes, while introducing challenges in managing heterogeneous environments and multi-facility data dependencies. The rise of large language models is driving computational demands to zettaflop scales, necessitating modular, adaptable systems and cloud-service models to optimize resource utilization and ensure reproducibility. Multi-facility workflows present challenges in data movement, curation, and overcoming institutional silos, while diverse hardware architectures require integrating workflow considerations into early system design and developing standardized resource management tools. The summit emphasized improving user experience in workflow systems and ensuring FAIR workflows to enhance collaboration and accelerate scientific discovery. Key recommendations include developing standardized metrics for time-sensitive workflows, creating frameworks for cloud-HPC integration, implementing distributed-by-design workflow modeling, establishing multi-facility authentication protocols, and accelerating AI integration in HPC workflow management. The summit also called for comprehensive workflow benchmarks, workflow-specific UX principles, and a FAIR workflow maturity model, highlighting the need for continued collaboration in addressing the complex challenges posed by the convergence of AI, HPC, and multi-facility research environments.

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arXiv2024

Discovering Leitmotifs in Multidimensional Time Series

A leitmotif is a recurring theme in literature, movies or music that carries symbolic significance for the piece it is contained in. When this piece can be represented as a multi-dimensional time series (MDTS), such as acoustic or visual observations, finding a leitmotif is equivalent to the pattern discovery problem, which is an unsupervised and complex problem in time series analytics. Compared to the univariate case, it carries additional complexity because patterns typically do not occur in all dimensions but only in a few - which are, however, unknown and must be detected by the method itself. In this paper, we present the novel, efficient and highly effective leitmotif discovery algorithm LAMA for MDTS. LAMA rests on two core principals: (a) a leitmotif manifests solely given a yet unknown number of sub-dimensions - neither too few, nor too many, and (b) the set of sub-dimensions are not independent from the best pattern found therein, necessitating both problems to be approached in a joint manner. In contrast to most previous methods, LAMA tackles both problems jointly - instead of independently selecting dimensions (or leitmotifs) and finding the best leitmotifs (or dimensions). Our experimental evaluation on a novel ground-truth annotated benchmark of 14 distinct real-life data sets shows that LAMA, when compared to four state-of-the-art baselines, shows superior performance in detecting meaningful patterns without increased computational complexity.

cs.LG↗

arXiv2024

Ponder: Online Prediction of Task Memory Requirements for Scientific Workflows

Scientific workflows are used to analyze large amounts of data. These workflows comprise numerous tasks, many of which are executed repeatedly, running the same custom program on different inputs. Users specify resource allocations for each task, which must be sufficient for all inputs to prevent task failures. As a result, task memory allocations tend to be overly conservative, wasting precious cluster resources, limiting overall parallelism, and increasing workflow makespan. In this paper, we first benchmark a state-of-the-art method on four real-life workflows from the nf-core workflow repository. This analysis reveals that certain assumptions underlying current prediction methods, which typically were evaluated only on simulated workflows, cannot generally be confirmed for real workflows and executions. We then present Ponder, a new online task-sizing strategy that considers and chooses between different methods to cater to different memory demand patterns. We implemented Ponder for Nextflow and made the code publicly available. In an experimental evaluation that also considers the impact of memory predictions on scheduling, Ponder improves Memory Allocation Quality on average by 71.0% and makespan by 21.8% in comparison to a state-of-the-art method. Moreover, Ponder produces 93.8% fewer task failures.

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arXiv2024

Motiflets -- Simple and Accurate Detection of Motifs in Time Series

A time series motif intuitively is a short time series that repeats itself approximately the same within a larger time series. Such motifs often represent concealed structures, such as heart beats in an ECG recording, the riff in a pop song, or sleep spindles in EEG sleep data. Motif discovery (MD) is the task of finding such motifs in a given input series. As there are varying definitions of what exactly a motif is, a number of different algorithms exist. As central parameters they all take the length l of the motif and the maximal distance r between the motif's occurrences. In practice, however, especially suitable values for r are very hard to determine upfront, and found motifs show a high variability even for very similar r values. Accordingly, finding an interesting motif requires extensive trial-and-error. In this paper, we present a different approach to the MD problem. We define k-Motiflets as the set of exactly k occurrences of a motif of length l, whose maximum pairwise distance is minimal. This turns the MD problem upside-down: The central parameter of our approach is not the distance threshold r, but the desired number of occurrence k of the motif, which we show is considerably more intuitive and easier to set. Based on this definition, we present exact and approximate algorithms for finding k-Motiflets and analyze their complexity. To further ease the use of our method, we describe statistical tools to automatically determine meaningful values for its input parameters. By evaluation on several real-world data sets and comparison to four SotA MD algorithms, we show that our proposed algorithm is both quantitatively superior to its competitors, finding larger motif sets at higher similarity, and qualitatively better, leading to clearer and easier to interpret motifs without any need for manual tuning.

cs.LG↗

arXiv2024

HunFlair2 in a cross-corpus evaluation of biomedical named entity recognition and normalization tools

With the exponential growth of the life science literature, biomedical text mining (BTM) has become an essential technology for accelerating the extraction of insights from publications. Identifying named entities (e.g., diseases, drugs, or genes) in texts and their linkage to reference knowledge bases are crucial steps in BTM pipelines to enable information aggregation from different documents. However, tools for these two steps are rarely applied in the same context in which they were developed. Instead, they are applied in the wild, i.e., on application-dependent text collections different from those used for the tools' training, varying, e.g., in focus, genre, style, and text type. This raises the question of whether the reported performance of BTM tools can be trusted for downstream applications. Here, we report on the results of a carefully designed cross-corpus benchmark for named entity extraction, where tools were applied systematically to corpora not used during their training. Based on a survey of 28 published systems, we selected five for an in-depth analysis on three publicly available corpora encompassing four different entity types. Comparison between tools results in a mixed picture and shows that, in a cross-corpus setting, the performance is significantly lower than the one reported in an in-corpus setting. HunFlair2 showed the best performance on average, being closely followed by PubTator. Our results indicate that users of BTM tools should expect diminishing performances when applying them in the wild compared to original publications and show that further research is necessary to make BTM tools more robust.

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