Die chronologische Liste zeigt aktuelle Veröffentlichungen aus dem Forschungsbetrieb der Hochschule Weihenstephan-Triesdorf. Zuständig ist das Zentrum für Forschung und Wissenstransfer (ZFW).
Physically interacting proteins form macromolecule complexes that drive diverse cellular processes. Advances in experimental techniques that capture interactions between proteins provide us with protein-protein interaction (PPI) networks from several model organisms. These datasets have enabled the prediction and other computational analyses of protein complexes. Here we provide a systematic review of the state-of-the-art algorithms for protein complex prediction from PPI networks proposed in the past two decades. The existing approaches that solve this problem are categorized into three groups, including: cluster-quality-based, node affinity-based, and network embedding-based approaches, and we compare and contrast the advantages and disadvantages. We further include a comparative analysis by computing the performance of eighteen methods based on twelve well-established performance measures on four widely used benchmark protein-protein interaction networks. Finally, the limitations and drawbacks of both, current data and approaches, along with the potential solutions in this field are discussed, with emphasis on the points that pave the way for future research efforts in this field.
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Indrajit Nanda,
Claus Steinlein,
Thomas Haaf,
Eva M. Buhl,
Prof. Dr. Dominik Grimm,
Scott L Friedman,
Steffen K. Meurer,
Sarah K Schröder,
Ralf Weiskirchen
Immortalized hepatic stellate cells (HSCs) established from mouse, rat, and humans are valuable in vitro models for the biomedical investigation of liver biology. These cell lines are homogenous, thereby providing consistent and reproducible results. They grow more robustly than primary HSCs and provide an unlimited supply of proteins or nucleic acids for biochemical studies. Moreover, they can overcome ethical concerns associated with the use of animal and human tissue and allow for fostering of the 3R principle of replacement, reduction, and refinement proposed in 1959 by William M. S. Russell and Rex L. Burch. Nevertheless, working with continuous cell lines also has some disadvantages. In particular, there are ample examples in which genetic drift and cell misidentification has led to invalid data. Therefore, many journals and granting agencies now recommend proper cell line authentication. We herein describe the genetic characterization of the rat HSC line HSC-T6, which was introduced as a new in vitro model for the study of retinoid metabolism. The consensus chromosome markers, outlined primarily through multicolor spectral karyotyping (SKY), demonstrate that apart from the large derivative chromosome 1 (RNO1), at least two additional chromosomes (RNO4 and RNO7) are found to be in three copies in all metaphases. Additionally, we have defined a short tandem repeat (STR) profile for HSC-T6, including 31 species-specific markers. The typical features of these cells have been further determined by electron microscopy, Western blotting, and Rhodamine-Phalloidin staining. Finally, we have analyzed the transcriptome of HSC-T6 cells by mRNA sequencing (mRNA-Seq) using next generation sequencing (NGS).
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Prof. Dr. Florian Haselbeck,
Jennifer Killinger,
Prof. Dr. Klaus Menrad,
Prof. Dr. Thomas Hannus,
Prof. Dr. Dominik Grimm
Forecasting future demand is of high importance for many companies as it affects operational decisions. This is especially relevant for products with a short shelf life due to the potential disposal of unsold items. Horticultural products are highly influenced by this, however with limited attention in forecasting research so far. Beyond that, many forecasting competitions show a competitive performance of classical forecasting methods. For the first time, we empirically compared the performance of nine state-of-the-art machine learning and three classical forecasting algorithms for horticultural sales predictions. We show that machine learning methods were superior in all our experiments, with the gradient boosted ensemble learner XGBoost being the top performer in 14 out of 15 comparisons. This advantage over classical forecasting approaches increased for datasets with multiple seasons. Further, we show that including additional external factors, such as weather and holiday information, as well as meta-features led to a boost in predictive performance. In addition, we investigated whether the algorithms can capture the sudden increase in demand of horticultural products during the SARS-CoV-2 pandemic in 2020. For this special case, XGBoost was also superior. All code and data is publicly available on GitHub: https://github.com/grimmlab/HorticulturalSalesPredictions.
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Prof. Dr. Dominik Grimm,
Quirin Göttl,
Prof. Dr.-Ing. Jakob Burger
Reinforcement Learning für die automatisierte Fließbildsynthese (2021) AI4Life, KI Symposium .
Prof. Dr. Florian Haselbeck,
Prof. Dr. Dominik Grimm
EVARS-GPR: EVent-triggered Augmented Refitting of Gaussian Process Regression for Seasonal Data (2021) 44th German Conference on Artificial Intelligence (Virtual Conference) .
DOI: 10.1007/978-3-030-87626-5_11
Time series forecasting is a growing domain with diverse applications. However, changes of the system behavior over time due to internal or external influences are challenging. Therefore, predictions of a previously learned forecasting model might not be useful anymore. In this paper, we present EVent-triggered Augmented Refitting of Gaussian Process Regression for Seasonal Data (EVARS-GPR), a novel online algorithm that is able to handle sudden shifts in the target variable scale of seasonal data. For this purpose, EVARS-GPR combines online change point detection with a refitting of the prediction model using data augmentation for samples prior to a change point. Our experiments on simulated data show that EVARS-GPR is applicable for a wide range of output scale changes. EVARS-GPR has on average a 20.8% lower RMSE on different real-world datasets compared to methods with a similar computational resource consumption. Furthermore, we show that our algorithm leads to a six-fold reduction of the averaged runtime in relation to all comparison partners with a periodical refitting strategy. In summary, we present a computationally efficient online forecasting algorithm for seasonal time series with changes of the target variable scale and demonstrate its functionality on simulated as well as real-world data. All code is publicly available on GitHub: https://github.com/grimmlab/evars-gpr.
Prof. Dr. Florian Haselbeck,
Prof. Dr. Dominik Grimm
Timeseriesforecastingisagrowingdomainwithdiverseapplications. However, changes of the system behavior over time due to internal or external influences are challenging. Therefore, predictions of a previously learned forecast- ing model might not be useful anymore. In this paper, we present EVent-triggered Augmented Refitting of Gaussian Process Regression for Seasonal Data (EVARS- GPR), a novel online algorithm that is able to handle sudden shifts in the target variable scale of seasonal data. For this purpose, EVARS-GPR combines online change point detection with a refitting of the prediction model using data aug- mentation for samples prior to a change point. Our experiments on simulated data show that EVARS-GPR is applicable for a wide range of output scale changes. EVARS-GPR has on average a 20.8% lower RMSE on different real-world datasets compared to methods with a similar computational resource consumption. Fur- thermore, we show that our algorithm leads to a six-fold reduction of the averaged runtime in relation to all comparison partners with a periodical refitting strategy. In summary, we present a computationally efficient online forecasting algorithm for seasonal time series with changes of the target variable scale and demonstrate its functionality on simulated as well as real-world data. All code is publicly available on GitHub: https://github.com/grimmlab/evars-gpr.
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Fabian Schäfer,
Manuel Walther,
Prof. Dr. Dominik Grimm,
Alexander Hübner
This paper develops a multi-objective decision support model for solving the patient bed assignment problem. Assigning inpatients to hospital beds impacts patient satisfaction and the workload of nurses and doctors. The assignment is subject to unknown patient arrivals and lengths of stay, in particular for emergency patients. Hospitals therefore need to deal with uncertainty on actual bed requirements and potential shortage situations as bed capacities are limited. This paper contributes by improving the anticipation of emergency patients using machine learning (ML) approaches, incorporating weather data, time and dates, important local and regional events, as well as current and historical occupancy levels. Drawing on real-life data from a large case hospital, we were able to improve forecasting accuracy for emergency inpatient arrivals. We achieved an up to 17% better root mean square error when using ML methods compared to a baseline approach relying on averages for historical arrival rates. Second, we develop a new hyper-heuristic for solving real-life problem instances based on the pilot method and a specialized greedy look-ahead heuristic. When applying the hyper-heuristic in test sets we were able to increase the objective function by up to 3% in a single problem instance and up to 4% in a time series analysis compared to current approaches in literature. We achieved an improvement of up to 2.2% compared to a baseline approach from literature by combining the emergency patient admission forecasting and the hyper-heuristic on real-life situations.
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Quirin Göttl,
Yannic Tönges,
Prof. Dr. Dominik Grimm,
Prof. Dr.-Ing. Jakob Burger
Recently we showed that reinforcement learning can be used to automatically generate process flowsheets without heuristics or prior knowledge. For this purpose, SynGameZero, a novel two-player game has been developed. In this work we extend SynGameZero by structuring the agent's actions in several hierarchy levels, which improves the approach in terms of scalability and allows the consideration of more sophisticated flowsheet problems. We successfully demonstrate the usability of our novel framework for the fully automated synthesis of an ethyl tert-butyl ether process.
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