Ulf Leser

Kathleen West, Vasilis Bountris, Philipp Thamm et al.

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.

Arik Ermshaus, Patrick Schäfer, Ulf Leser

The study of natural and human-made processes often results in long sequences of temporally-ordered values, aka time series (TS). Such processes often consist of multiple states, e.g. operating modes of a machine, such that state changes in the observed processes result in changes in the distribution of shape of the measured values. Time series segmentation (TSS) tries to find such changes in TS post-hoc to deduce changes in the data-generating process. TSS is typically approached as an unsupervised learning problem aiming at the identification of segments distinguishable by some statistical property. Current algorithms for TSS require domain-dependent hyper-parameters to be set by the user, make assumptions about the TS value distribution or the types of detectable changes which limits their applicability. Common hyperparameters are the measure of segment homogeneity and the number of change points, which are particularly hard to tune for each data set. We present ClaSP, a novel, highly accurate, hyper-parameter-free and domain-agnostic method for TSS. ClaSP hierarchically splits a TS into two parts. A change point is determined by training a binary TS classifier for each possible split point and selecting the one split that is best at identifying subsequences to be from either of the partitions. ClaSP learns its main two model-parameters from the data using two novel bespoke algorithms. In our experimental evaluation using a benchmark of 107 data sets, we show that ClaSP outperforms the state of the art in terms of accuracy and is fast and scalable. Furthermore, we highlight properties of ClaSP using several real-world case studies.

Patrick Schäfer, Ulf Leser

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.

Patrick Schäfer, Ulf Leser

A time series is a sequence of sequentially ordered real values in time. Time series classification (TSC) is the task of assigning a time series to one of a set of predefined classes, usually based on a model learned from examples. Dictionary-based methods for TSC rely on counting the frequency of certain patterns in time series and are important components of the currently most accurate TSC ensembles. One of the early dictionary-based methods was WEASEL, which at its time achieved SotA results while also being very fast. However, it is outperformed both in terms of speed and accuracy by other methods. Furthermore, its design leads to an unpredictably large memory footprint, making it inapplicable for many applications. In this paper, we present WEASEL 2.0, a complete overhaul of WEASEL based on two recent advancements in TSC: Dilation and ensembling of randomized hyper-parameter settings. These two techniques allow WEASEL 2.0 to work with a fixed-size memory footprint while at the same time improving accuracy. Compared to 15 other SotA methods on the UCR benchmark set, WEASEL 2.0 is significantly more accurate than other dictionary methods and not significantly worse than the currently best methods. Actually, it achieves the highest median accuracy over all data sets, and it performs best in 5 out of 12 problem classes. We thus believe that WEASEL 2.0 is a viable alternative for current TSC and also a potentially interesting input for future ensembles.

Samuele Garda, Leon Weber-Genzel, Robert Martin et al.

Biomedical entity linking (BEL) is the task of grounding entity mentions to a knowledge base. It plays a vital role in information extraction pipelines for the life sciences literature. We review recent work in the field and find that, as the task is absent from existing benchmarks for biomedical text mining, different studies adopt different experimental setups making comparisons based on published numbers problematic. Furthermore, neural systems are tested primarily on instances linked to the broad coverage knowledge base UMLS, leaving their performance to more specialized ones, e.g. genes or variants, understudied. We therefore developed BELB, a Biomedical Entity Linking Benchmark, providing access in a unified format to 11 corpora linked to 7 knowledge bases and spanning six entity types: gene, disease, chemical, species, cell line and variant. BELB greatly reduces preprocessing overhead in testing BEL systems on multiple corpora offering a standardized testbed for reproducible experiments. Using BELB we perform an extensive evaluation of six rule-based entity-specific systems and three recent neural approaches leveraging pre-trained language models. Our results reveal a mixed picture showing that neural approaches fail to perform consistently across entity types, highlighting the need of further studies towards entity-agnostic models.

Arik Ermshaus, Patrick Schäfer, Ulf Leser

Ubiquitous sensors today emit high frequency streams of numerical measurements that reflect properties of human, animal, industrial, commercial, and natural processes. Shifts in such processes, e.g. caused by external events or internal state changes, manifest as changes in the recorded signals. The task of streaming time series segmentation (STSS) is to partition the stream into consecutive variable-sized segments that correspond to states of the observed processes or entities. The partition operation itself must in performance be able to cope with the input frequency of the signals. We introduce ClaSS, a novel, efficient, and highly accurate algorithm for STSS. ClaSS assesses the homogeneity of potential partitions using self-supervised time series classification and applies statistical tests to detect significant change points (CPs). In our experimental evaluation using two large benchmarks and six real-world data archives, we found ClaSS to be significantly more precise than eight state-of-the-art competitors. Its space and time complexity is independent of segment sizes and linear only in the sliding window size. We also provide ClaSS as a window operator with an average throughput of 1k data points per second for the Apache Flink streaming engine.

Mario Sänger, Ninon De Mecquenem, Katarzyna Ewa Lewińska et al.

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on large compute clusters. However, implementing workflows is difficult due to the involvement of many black-box tools and the deep infrastructure stack necessary for their execution. Simultaneously, user-supporting tools are rare, and the number of available examples is much lower than in classical programming languages. To address these challenges, we investigate the efficiency of Large Language Models (LLMs), specifically ChatGPT, to support users when dealing with scientific workflows. We performed three user studies in two scientific domains to evaluate ChatGPT for comprehending, adapting, and extending workflows. Our results indicate that LLMs efficiently interpret workflows but achieve lower performance for exchanging components or purposeful workflow extensions. We characterize their limitations in these challenging scenarios and suggest future research directions.

Philipp Thamm, Somayeh Mohammadi, Kathleen West et al.

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.

Samuele Garda, Ulf Leser

Biomedical entity linking (BEL) is the task of grounding entity mentions to a knowledge base (KB). A popular approach to the task are name-based methods, i.e. those identifying the most appropriate name in the KB for a given mention, either via dense retrieval or autoregressive modeling. However, as these methods directly return KB names, they cannot cope with homonyms, i.e. different KB entities sharing the exact same name. This significantly affects their performance, especially for KBs where homonyms account for a large amount of entity mentions (e.g. UMLS and NCBI Gene). We therefore present BELHD (Biomedical Entity Linking with Homonym Disambiguation), a new name-based method that copes with this challenge. Specifically, BELHD builds upon the BioSyn (Sung et al.,2020) model introducing two crucial extensions. First, it performs a preprocessing of the KB in which it expands homonyms with an automatically chosen disambiguating string, thus enforcing unique linking decisions. Second, we introduce candidate sharing, a novel strategy to select candidates for contrastive learning that enhances the overall training signal. Experiments with 10 corpora and five entity types show that BELHD improves upon state-of-the-art approaches, achieving the best results in 6 out 10 corpora with an average improvement of 4.55pp recall@1. Furthermore, the KB preprocessing is orthogonal to the core prediction model and thus can also improve other methods, which we exemplify for GenBioEL (Yuan et al, 2022), a generative name-based BEL approach. Code is available at: link added upon publication.

Clémence Sebe, Olivier Ferret, Aurélie Névéol et al.

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 understanding, 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 linking grounded on Bioinformatics knowledge bases. We propose approaches for all three steps achieving a high individual F1-measure (84 - 89) and a joint accuracy of 66 when evaluated on Nextflow workflows using Bioconda and Bioweb Knowledge bases. 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 at https://doi.org/10.5281/zenodo.18526700, https://doi.org/10.5281/zenodo.18526760 and https://doi.org/10.5281/zenodo.18543814.

Leon Weber, Mario Sänger, Jannes Münchmeyer et al.

Summary: Named Entity Recognition (NER) is an important step in biomedical information extraction pipelines. Tools for NER should be easy to use, cover multiple entity types, highly accurate, and robust towards variations in text genre and style. To this end, we propose HunFlair, an NER tagger covering multiple entity types integrated into the widely used NLP framework Flair. HunFlair outperforms other state-of-the-art standalone NER tools with an average gain of 7.26 pp over the next best tool, can be installed with a single command and is applied with only four lines of code. Availability: HunFlair is freely available through the Flair framework under an MIT license: https://github.com/flairNLP/flair and is compatible with all major operating systems. Contact:{weberple,saengema,alan.akbik}@informatik.hu-berlin.de

Mario Sänger, Samuele Garda, Xing David Wang et al.

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.

Patrick Schäfer, Ulf Leser

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.

Mario Sänger, Ulf Leser

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.

Arik Ermshaus, Patrick Schäfer, Ulf Leser

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.

Maryam Habibi, Johannes Starlinger, Ulf Leser

Tables are a popular and efficient means of presenting structured information. They are used extensively in various kinds of documents including web pages. Tables display information as a two-dimensional matrix, the semantics of which is conveyed by a mixture of structure (rows, columns), headers, caption, and content. Recent research has started to consider tables as first class objects, not just as an addendum to texts, yielding interesting results for problems like table matching, table completion, or value imputation. All of these problems inherently rely on an accurate measure for the semantic similarity of two tables. We present TabSim, a novel method to compute table similarity scores using deep neural networks. Conceptually, TabSim represents a table as a learned concatenation of embeddings of its caption, its content, and its structure. Given two tables in this representation, a Siamese neural network is trained to compute a score correlating with the tables' semantic similarity. To train and evaluate our method, we created a gold standard corpus consisting of 1500 table pairs extracted from biomedical articles and manually scored regarding their degree of similarity, and adopted two other corpora originally developed for a different yet similar task. Our evaluation shows that TabSim outperforms other table similarity measures on average by app. 7% pp F1-score in a binary similarity classification setting and by app. 1.5% pp in a ranking scenario.

Leon Weber, Pasquale Minervini, Jannes Münchmeyer et al.

Rule-based models are attractive for various tasks because they inherently lead to interpretable and explainable decisions and can easily incorporate prior knowledge. However, such systems are difficult to apply to problems involving natural language, due to its linguistic variability. In contrast, neural models can cope very well with ambiguity by learning distributed representations of words and their composition from data, but lead to models that are difficult to interpret. In this paper, we describe a model combining neural networks with logic programming in a novel manner for solving multi-hop reasoning tasks over natural language. Specifically, we propose to use a Prolog prover which we extend to utilize a similarity function over pretrained sentence encoders. We fine-tune the representations for the similarity function via backpropagation. This leads to a system that can apply rule-based reasoning to natural language, and induce domain-specific rules from training data. We evaluate the proposed system on two different question answering tasks, showing that it outperforms two baselines -- BIDAF (Seo et al., 2016a) and FAST QA (Weissenborn et al., 2017b) on a subset of the WikiHop corpus and achieves competitive results on the MedHop data set (Welbl et al., 2017).

Carl Witt, Marc Bux, Wladislaw Gusew et al.

In many domains, the previous decade was characterized by increasing data volumes and growing complexity of computational workloads, creating new demands for highly data-parallel computing in distributed systems. Effective operation of these systems is challenging when facing uncertainties about the performance of jobs and tasks under varying resource configurations, e.g., for scheduling and resource allocation. We survey predictive performance modeling (PPM) approaches to estimate performance metrics such as execution duration, required memory or wait times of future jobs and tasks based on past performance observations. We focus on non-intrusive methods, i.e., methods that can be applied to any workload without modification, since the workload is usually a black-box from the perspective of the systems managing the computational infrastructure. We classify and compare sources of performance variation, predicted performance metrics, required training data, use cases, and the underlying prediction techniques. We conclude by identifying several open problems and pressing research needs in the field.

Roland Roller, Madeleine Kittner, Dirk Weissenborn et al.

Biomedical concept normalization links concept mentions in texts to a semantically equivalent concept in a biomedical knowledge base. This task is challenging as concepts can have different expressions in natural languages, e.g. paraphrases, which are not necessarily all present in the knowledge base. Concept normalization of non-English biomedical text is even more challenging as non-English resources tend to be much smaller and contain less synonyms. To overcome the limitations of non-English terminologies we propose a cross-lingual candidate search for concept normalization using a character-based neural translation model trained on a multilingual biomedical terminology. Our model is trained with Spanish, French, Dutch and German versions of UMLS. The evaluation of our model is carried out on the French Quaero corpus, showing that it outperforms most teams of CLEF eHealth 2015 and 2016. Additionally, we compare performance to commercial translators on Spanish, French, Dutch and German versions of Mantra. Our model performs similarly well, but is free of charge and can be run locally. This is particularly important for clinical NLP applications as medical documents underlay strict privacy restrictions.

Patrick Schäfer, Ulf Leser

Multivariate time series (MTS) arise when multiple interconnected sensors record data over time. Dealing with this high-dimensional data is challenging for every classifier for at least two aspects: First, an MTS is not only characterized by individual feature values, but also by the interplay of features in different dimensions. Second, this typically adds large amounts of irrelevant data and noise. We present our novel MTS classifier WEASEL+MUSE which addresses both challenges. WEASEL+MUSE builds a multivariate feature vector, first using a sliding-window approach applied to each dimension of the MTS, then extracts discrete features per window and dimension. The feature vector is subsequently fed through feature selection, removing non-discriminative features, and analysed by a machine learning classifier. The novelty of WEASEL+MUSE lies in its specific way of extracting and filtering multivariate features from MTS by encoding context information into each feature. Still the resulting feature set is small, yet very discriminative and useful for MTS classification. Based on a popular benchmark of 20 MTS datasets, we found that WEASEL+MUSE is among the most accurate classifiers, when compared to the state of the art. The outstanding robustness of WEASEL+MUSE is further confirmed based on motion gesture recognition data, where it out-of-the-box achieved similar accuracies as domain-specific methods.

Patrick Schäfer, Ulf Leser

Time series (TS) occur in many scientific and commercial applications, ranging from earth surveillance to industry automation to the smart grids. An important type of TS analysis is classification, which can, for instance, improve energy load forecasting in smart grids by detecting the types of electronic devices based on their energy consumption profiles recorded by automatic sensors. Such sensor-driven applications are very often characterized by (a) very long TS and (b) very large TS datasets needing classification. However, current methods to time series classification (TSC) cannot cope with such data volumes at acceptable accuracy; they are either scalable but offer only inferior classification quality, or they achieve state-of-the-art classification quality but cannot scale to large data volumes. In this paper, we present WEASEL (Word ExtrAction for time SEries cLassification), a novel TSC method which is both scalable and accurate. Like other state-of-the-art TSC methods, WEASEL transforms time series into feature vectors, using a sliding-window approach, which are then analyzed through a machine learning classifier. The novelty of WEASEL lies in its specific method for deriving features, resulting in a much smaller yet much more discriminative feature set. On the popular UCR benchmark of 85 TS datasets, WEASEL is more accurate than the best current non-ensemble algorithms at orders-of-magnitude lower classification and training times, and it is almost as accurate as ensemble classifiers, whose computational complexity makes them inapplicable even for mid-size datasets. The outstanding robustness of WEASEL is also confirmed by experiments on two real smart grid datasets, where it out-of-the-box achieves almost the same accuracy as highly tuned, domain-specific methods.