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arXiv 2023年

作者： Maier, Gregor Hamaekers, Jan Martilotti, Dominik-Sergio Ziebarth, Benedikt Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53757 Germany Institut für Numerische Simulation Universität Bonn Friedrich-Hirzebruch-Allee 7 Bonn53115 Germany Fraunhofer Center for Machine Learning Schloss Birlinghoven Sankt Augustin53757 Germany Schott AG Hattenbergstrasse 10 Mainz55122 Germany

Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the composition-property relationship of glasses promise to save on expensive trial-and-error approaches. Even though quite large datasets on the composition of glasses and their properties already exist (i.e., with more than 350,000 samples), they cover only a very small fraction of the space of all possible glass compositions. This limits the applicability of purely data-driven models for property prediction purposes and necessitates the development of models with high extrapolation power. In this paper, we propose a neural network model which incorporates prior scientific and expert knowledge in its learning pipeline. This informed learning approach leads to an improved extrapolation power compared to blind (uninformed) neural network models. To demonstrate this, we train our models to predict three different material properties, that is, the glass transition temperature, the Young’s modulus (at room temperature), and the shear modulus of binary oxide glasses which do not contain sodium. As representatives for conventional blind neural network approaches we use five different feed-forward neural networks of varying widths and depths. For each property, we set up model ensembles of multiple trained models and show that, on average, our proposed informed model performs better in extrapolating the three properties of previously unseen sodium borate glass samples than all five conventional blind models. © 2023, CC BY-SA.

关键词： Extrapolation

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NFDI4Health workflow and service for synthetic data generation, assessment and risk management

arXiv

引用

arXiv 2024年

作者： Moazemi, Sobhan Adams, Tim Ng, Hwei Geok Kühnel, Lisa Schneider, Julian Näher, Anatol-Fiete Fluck, Juliane Fröhlich, Holger Department of Bioinformatics Fraunhofer Institute for Algorithms and Scientific Computing SCAI Germany ZB MED – Information Centre for Life Sciences Germany Faculty of Technology Bielefeld University Germany Digital Global Public Health Hasso Plattner Institute for Digital Engineering University of Potsdam Germany Institute of Medical Informatics Charité–Universitätsmedizin Germany Method Development Research Infrastructure and Information Technology Robert Koch Institute Germany The Agricultural Faculty University of Bonn Germany Institute for Geodesy and Geoinformation University of Bonn Germany University of Bonn Germany

Individual health data is crucial for scientific advancements, particularly in developing Artificial Intelligence (AI);however, sharing real patient information is often restricted due to privacy concerns. A promising solution to this challenge is synthetic data generation. This technique creates entirely new datasets that mimic the statistical properties of real data, while preserving confidential patient information. In this paper, we present the workflow and different services developed in the context of Germany’s National Data Infrastructure project NFDI4Health. First, two state-of-the-art AI tools (namely, VAMBN and MultiNODEs) for generating synthetic health data are outlined. Further, we introduce SYNDAT (a public web-based tool) which allows users to visualize and assess the quality and risk of synthetic data provided by desired generative models. Additionally, the utility of the proposed methods and the web-based tool is showcased using data from Alzheimer’s Disease Neuroimaging Initiative (ADNI) and the Center for Cancer Registry Data of the Robert Koch institute (RKI). © 2024, CC BY-SA.

关键词： Electronic health record

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Optimization of retrieval algorithms on large scale knowledge graphs

arXiv

引用

arXiv 2020年

作者： Dörpinghaus, Jens Stefan, Andreas Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin Germany

Knowledge graphs have been shown to play an important role in recent knowledge mining and discovery, for example in the field of life sciences or bioinformatics. Although a lot of research has been done on the field of query optimization, query transformation and of course in storing and retrieving large scale knowledge graphs the field of algorithmic optimization is still a major challenge and a vital factor in using graph databases. Few researchers have addressed the problem of optimizing algorithms on large scale labeled property graphs. Here, we present two optimization approaches and compare them with a naive approach of directly querying the graph database. The aim of our work is to determine limiting factors of graph databases like Neo4j and we describe a novel solution to tackle these challenges. For this, we suggest a classification schema to differ between the complexity of a problem on a graph database. We evaluate our optimization approaches on a test system containing a knowledge graph derived biomedical publication data enriched with text mining data. This dense graph has more than 71M nodes and 850M relationships. The results are very encouraging and – depending on the problem – we were able to show a speedup of a factor between 44 and 3839. Copyright © 2020, The Authors. All rights reserved.

关键词： Knowledge graph

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Towards context in large scale biomedical knowledge graphs

arXiv

引用

arXiv 2020年

作者： Dörpinghaus, Jens Stefan, Andreas Schultz, Bruce Jacobs, Marc Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin Germany

Contextual information is widely considered for NLP and knowledge discovery in life sciences since it highly influences the exact meaning of natural language. The scientific challenge is not only to extract such context data, but also to store this data for further query and discovery approaches. Here, we propose a multiple step knowledge graph approach using labeled property graphs based on polyglot persistence systems to utilize context data for context mining, graph queries, knowledge discovery and extraction. We introduce the graph-theoretic foundation for a general context concept within semantic networks and show a proof-of-concept based on biomedical literature and text mining. Our test system contains a knowledge graph derived from the entirety of PubMed and scaiView data and is enriched with text mining data and domain specific language data using BEL. Here, context is a more general concept than annotations. This dense graph has more than 71M nodes and 850M relationships. We discuss the impact of this novel approach with 27 real world use cases represented by graph queries. Copyright © 2020, The Authors. All rights reserved.

关键词： Data mining

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Sparse tensor product approximation for a class of generalized method of moments estimators

arXiv

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arXiv 2020年

作者： Gilch, Alexandros Griebel, Michael Oettershagen, Jens Institute for Numerical Simulation Bonn Germany Fraunhofer Institute for Algorithms and Scientific Computing SCAI Sankt Augustin Germany

Generalized Method of Moments (GMM) estimators in their various forms, including the popular Maximum Likelihood (ML) estimator, are frequently applied for the evaluation of complex econometric models with not analytically computable moment or likelihood functions. As the objective functions of GMM-and ML-estimators themselves constitute the approximation of an integral, more precisely of the expected value over the real world data space, the question arises whether the approximation of the moment function and the simulation of the entire objective function can be combined. Motivated by the popular Probit and Mixed Logit models, we consider double integrals with a linking function which stems from the considered estimator, e.g. the logarithm for Maximum Likelihood, and apply a sparse tensor product quadrature to reduce the computational effort for the approximation of the combined integral. Given Hölder continuity of the linking function, we prove that this approach can improve the order of the convergence rate of the classical GMM-and ML-estimator by a factor of two, even for integrands of low regularity or high dimensionality. This result is illustrated by numerical simulations of Mixed Logit and Multinomial Probit integrals which are estimated by ML-and GMM-estimators, *** Codes 62P20, 65D30, 65D32 © 2020, CC BY.

关键词： Method of moments

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Decision Support by Interpretable Machine Learning in Acoustic Emission Based Cutting Tool Wear Prediction

Decision Support by Interpretable Machine Learning in Acoust...

引用

IEEE International Conference on Industrial Engineering and Engineering Management

作者： A. Schmetz C. Vahl Z. Zhen D. Reibert S. Mayer D. Zontar J. Garcke C. Brecher Fraunhofer-Institute for Production Technology IPT Aachen Germany Fraunhofer-Center for Machine Learning and Fraunhofer-Institute for Algorithms and Scientific Computing SCAI Sankt Augustin Germany Laboratory for Machine Tools and Production Engineering (WZL) RWTH Aachen University Germany

ISBN: (纸本)9781665437721

Predictive maintenance is a prominent and active field for applications of machine learning in industry in recent years. The health and wear of equipment directly influences the productivity and quality of the production process. Especially in ultra-precision manufacturing, tool wear has a major impact on the achievable quality while the wear itself cannot be measured directly in-process. In this paper we present a machine learning-based classification of the tool wear in-process using acoustic emission sensors. To increase the interpretability of the process – to open the black box model – we apply a feature importance analysis and use the obtained feature importances to provide augmented data representations to the users. These representations increase the transparency of the model's decision process and assist the users in validating the model's decisions and gain new insight into the phenomenon of tool wear itself.

关键词： Productivity Industries Engineering management Machine learning Acoustic emission Industrial engineering Sensors

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Predicting dementia in people with Parkinson’s disease

引用

npj Parkinson's Disease 2025年第1期11卷 1-10页

作者： Aborageh, Mohamed Hähnel, Tom Martins Conde, Patricia Klucken, Jochen Fröhlich, Holger Department of Bioinformatics Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) Augustin Sankt 53757 Germany Department of Neurology University Hospital and Faculty of Medicine Carl Gustav Carus TUD Dresden University of Technology Dresden Germany Luxembourg Centre for Systems Biomedicine (LCSB) University of Luxembourg Esch-sur-Alzette Luxembourg Centre Hospitalier de Luxembourg (CHL) Luxembourg Luxembourg Bonn-Aachen International Center for Information Technology (B-IT) Rheinische Friedrich-Wilhelms-Universität Bonn Bonn 53115 Germany

Parkinson’s disease (PD) exhibits a variety of symptoms, with approximately 25% of patients experiencing mild cognitive impairment and 45% developing dementia within ten years of diagnosis. Predicting this progression and identifying its causes remains challenging. Our study utilizes machine learning and multimodal data from the UK Biobank to explore the predictability of Parkinson’s dementia (PDD) post-diagnosis, further validated by data from the Parkinson’s Progression Markers Initiative (PPMI) cohort. Using Shapley Additive Explanation (SHAP) and Bayesian Network structure learning, we analyzed interactions among genetic predisposition, comorbidities, lifestyle, and environmental factors. We concluded that genetic predisposition is the dominant factor, with significant influence from comorbidities. Additionally, we employed Mendelian randomization (MR) to establish potential causal links between hypertension, type 2 diabetes, and PDD, suggesting that managing blood pressure and glucose levels in Parkinson’s patients may serve as a preventive strategy. This study identifies risk factors for PDD and proposes avenues for prevention. © The Author(s) 2025.

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Deep neural networks and PIDE discretizations

arXiv

引用

arXiv 2021年

作者： Bohn, Bastian Griebel, Michael Kannan, Dinesh Fraunhofer Center for Machine Learning Schloss Birlinghoven Sankt Augustin53754 Germany Fraunhofer Institute for Algorithms and Scientific Computing SCAI Schloss Birlinghoven Sankt Augustin53754 Germany Institute for Numerical Simulation University of Bonn Friedrich-Hirzebruch-Allee 7 Bonn53115 Germany

In this paper, we propose neural networks that tackle the problems of stability and field-of-view of a Convolutional Neural Network (CNN). As an alternative to increasing the network's depth or width to improve performance, we propose integral-based spatially nonlocal operators which are related to global weighted Laplacian, fractional Laplacian and inverse fractional Laplacian operators that arise in several problems in the physical sciences. The forward propagation of such networks is inspired by partial integro-differential equations (PIDEs). We test the effectiveness of the proposed neural architectures on benchmark image classification datasets and semantic segmentation tasks in autonomous driving. Moreover, we investigate the extra computational costs of these dense operators and the stability of forward propagation of the proposed neural *** Codes 65D15, 65L07, 68T05, 68W25, 47G20, 47G30 © 2021, CC BY.

关键词： Deep neural networks

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On the effects of biased quantum random numbers on the initialization of artificial neural networks

arXiv

引用

arXiv 2021年

作者： Heese, Raoul Wolter, Moritz Mücke, Sascha Franken, Lukas Piatkowski, Nico Fraunhofer Center for Machine Learning and Fraunhofer Institute for Industrial Mathematics ITWM Germany Fraunhofer Center for Machine Learning and Fraunhofer Institute for Algorithms and Scientific Computing SCAI Germany Artificial Intelligence Group TU Dortmund University Germany Fraunhofer Institute for Intelligent Analysis and Information Systems IAIS Germany

Recent advances in practical quantum computing have led to a variety of cloud-based quantum computing platforms that allow researchers to evaluate their algorithms on noisy intermediate-scale quantum (NISQ) devices. A common property of quantum computers is that they can exhibit instances of true randomness as opposed to pseudo-randomness obtained from classical systems. Investigating the effects of such true quantum randomness in the context of machine learning is appealing, and recent results vaguely suggest that benefits can indeed be achieved from the use of quantum random numbers. To shed some more light on this topic, we empirically study the effects of hardware-biased quantum random numbers on the initialization of artificial neural network weights in numerical experiments. We find no statistically significant difference in comparison with unbiased quantum random numbers as well as biased and unbiased random numbers from a classical pseudo-random number generator. The quantum random numbers for our experiments are obtained from real quantum hardware. Copyright © 2021, The Authors. All rights reserved.

关键词： Random number generation

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SYNTHETIC DATA GENERATION FOR A LONGITUDINAL COHORT STUDY - EVALUATION, METHOD EXTENSION AND REPRODUCTION OF PUBLISHED DATA ANALYSIS RESULTS

arXiv

引用

arXiv 2023年

作者： Kühnel, Lisa Schneider, Julian Perrar, Ines Adams, Tim Prasser, Fabian Nöthlings, Ute Fröhlich, Holger Fluck, Juliane Knowledge Management Zb Med Information Centre for Life Sciences Cologne50931 Germany Faculty of Technology Bielefeld University Bielefeld33615 Germany Institute of Nutritional and Food Sciences - Nutritional Epidemiology University of Bonn Bonn53115 Germany Department of Bioinformatics Fraunhofer Institute for Algorithms and Scientific Computing Scai Sankt Augustin53757 Germany Medical Informatics Group Berlin Institute of Health Charité - Universitätsmedizin Berlin Berlin10117 Germany Bonn-Aachen International Center for It University of Bonn Friedrich Hirzebruch-Allee 6 Bonn53115 Germany The Agricultural Faculty University of Bonn Bonn53115 Germany

Access to individual-level health data is essential for gaining new insights and advancing science. In particular, modern methods based on artificial intelligence rely on the availability of and access to large datasets. In the health sector, access to individual-level data is often challenging due to privacy concerns. A promising alternative is the generation of fully synthetic data, i.e. data generated through a randomised process that have similar statistical properties as the original data, but do not have a one-to-one correspondence with the original individual-level records. In this study, we use a state-of-the-art synthetic data generation method and perform in-depth quality analyses of the generated data for a specific use case in the field of nutrition. We demonstrate the need for careful analyses of synthetic data that go beyond descriptive statistics and provide valuable insights into how to realise the full potential of synthetic datasets. By extending the methods, but also by thoroughly analysing the effects of sampling from a trained model, we are able to largely reproduce significant real-world analysis results in the chosen use case. © 2023, CC BY.

关键词： Large dataset

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