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Software-driven scientific workflows are often characterized by a complex interplay of various pieces of software executed in a particular order. The output of a computational step may serve as input to a subsequent computation, which requires them to be processed sequentially with a proper mapping of outputs to inputs. Other computations are independent of each other and can be executed in parallel. Thus, one of the main tasks of a workflow tool is a proper and efficient scheduling of the individual processing steps.
Each processing step, just as the workflow itself, typically processes some input and produces output data. Apart from changing the input data to operate on, processing steps can usually be configured by a set of parameters to change their behavior. Moreover, the behavior of a processing step is determined by its source code and/or executable binaries/packages that are called within it. Beyond this, the computation environment not only has a significant influence on its behavior, but is also crucial in order for the processing step to work at all. The environment includes the versions of the interpreters or compilers, as well as all third-party libraries and packages that contribute to the computations carried out in a processing step.
FenicsXConcrete
(2023)
In recent years, the use of simulation-based digital twins for monitoring and assessment of complex mechanical systems has greatly expanded. Their potential to increase the information obtained from limited data makes them an invaluable tool for a broad range of real-world applications. Nonetheless, there usually exists a discrepancy between the predicted response and the measurements of the system once built. One of the main contributors to this difference in addition to miscalibrated model parameters is the model error. Quantifying this socalled model bias (as well as proper values for the model parameters) is critical for the reliable performance of digital twins. Model bias identification is ultimately an inverse problem where information from measurements is used to update the original model. Bayesian formulations can tackle this task. Including the model bias as a parameter to be inferred enables the use of a Bayesian framework to obtain a probability distribution that represents the uncertainty between the measurements and the model. Simultaneously, this procedure can be combined with a classic parameter updating scheme to account for the trainable parameters in the original model.
This study evaluates the effectiveness of different model bias identification approaches based on Bayesian inference methods. This includes more classical approaches such as direct parameter estimation using MCMC in a Bayesian setup, as well as more recent proposals such as stat-FEM or orthogonal Gaussian Processes. Their potential use in digital twins, generalization capabilities, and computational cost is extensively analyzed.
FAIR (findable, accessible, interoperable and reusable) data usage is one of the main principals that many of the research and funding organizations include in their strategic plans, which means that following the main principals of FAIR data is required in many research projects. The definition of data being FAIR is very general. When implementing that for a specific application or project or even setting a standardized procedure within a working group, a company or a research community, many challenges arise. In this contribution, an overview about our experience with different methods and tools is outlined.
We begin with a motivation on potential use cases for the application of FAIR data with increasing complexity starting from a reproducible research paper over collaborative projects with multiple participants such as Round-Robin tests up to data-based models within standardization codes, applications in machine learning or parameter estimation of physics-based simulation models.
In a second part, different options for structuring the data (including metadata schema) are discussed. The first one is the openBIS system, which is an open-source lab notebook and PostgreSQL based data management system. A second option is a semantic representation using RDF based on ontologies for the domain of interest.
In a third section, requirements for workflow tools to automate data processing are discussed and their integration into reproducible data analysis is presented with an outlook on required information to be stored as metadata in the database.
Finally, the presented procedures are exemplarily demonstrated for the calibration of a temperature dependent constitutive model for additively manufactured mortar. A metadata schema for a rheological measurement setup is derived and implemented in an openBIS database. After a short review of a potential numerical model predicting the structural build-up behavior, the automatic workflow to use the stored data for model parameter estimation is demonstrated.
Die sprunghaft zunehmende Wichtigkeit von FAIR- und Open-Data für die Qualitätssicherung, aber auch für die Nachnutzbarkeit von Daten und den Erkenntnisfortschritt führt zu enormem Flandlungsbedarf in Forschung und Entwicklung. Damit verbunden laufen derzeit vielfältige, ambitionierte Aktionen, z. B. bezüglich der Erstellung von Ontologien und Wissensgraphen. Das Knowhow entwickelt sich rasant, die Ansätze zur Implementation entstehen in verschiedenen Fachwelten bzw. mit
unterschiedlichen Zielsetzungen parallel, so dass recht heterogene Herangehensweisen resultieren.
Diese Veröffentlichung fokussiert auf Arbeiten, die derzeit als möglichst ganzheitlicher Ansatz für Materialdaten im Rahmen der Digitalisierungsinitiative „Plattform MaterialDigital" vorangetrieben werden. Die Autoren bearbeiten baustoffbezogene Aspekte im Verbundprojekt „LeBeDigital - Lebenszyklus von Beton". Zielsetzung ist die digitale Beschreibung des Materialverhaltens von Beton über den kompletten Herstellungsprozess eines Fertigteils mit einer Integration von Daten und Modellen innerhalb eines Workflows zur probabilistischen Material- und Prozessoptimierung.
Es wird über die Vorgehensweise und die dabei gewonnenen Erfahrungen berichtet, nicht ohne den Blick auf die oft unterschätzte Komplexität der Thematik zu lenken.
FAIR (findable, accessible, interoperable and reusable) data usage is one of the main principals that many of the research and funding organizations include in their strategic plans, which means that following the main principals of FAIR data is required in many research projects. The definition of data being FAIR is very general, and when implementing that for a specific application or project or even setting a standardized procedure within a working group, a company or a research community, many challenges arise. In this contribution, an overview about our experience with different methods, tools and procedures is outlined.
We begin with a motivation on potential use cases for the applications of FAIR data with increasing complexity starting from a reproducible research paper over collaborative projects with multiple participants such as Round-Robin tests up to data-based models within standardization codes, applications in machine learning or parameter estimation of physics-based simulation models.
In a second part, different options for structuring the data are discussed. On the one hand, this includes a discussion on how to define actual data structures and in particular metadata schema, and on the other hand, two different systems for storing the data are discussed. The first one is the openBIS system, which is an open-source Lab notebook and PostgreSQL based data management system. A second option are a semantic representations using RDF based ontologies for the domain of interest.
In a third section, requirements for workflow tools to automate data processing are discussed and their integration into reproducible data analysis is presented with an outlook on required information to be stored as metadata in the database.
Finally, the presented procedures are exemplarily demonstrated for the calibration of a temperature dependent constitutive model for additively manufactured mortar. Metadata schemata for a rheological measurement setup are derived and implemented in an openBIS database. After a short review of a potential numerical model predicting the structural build-up behaviour, the automatic workflow to use the stored data for model parameter estimation is demonstrated.
Data provenance - from experimental data to trust worthy simulation models and standards Jörg F. Unger, Annika Robens-Radermacher, Erik Tamsen Bundesanstalt für Materialforschung und -prüfung (BAM). Unter den Eichen 87, 12205 Berlin, Germany FAIR (findable, accessible, interoperable and reusable) data usage is one of the main principals that many of the research and funding organizations include in their strategic plans, which means that following the main principals of FAIR data is required in many research projects. The definition of data being FAIR is very general, and when implementing that for a specific application or project or even setting a standardized procedure within a working group, a company or a research community, many challenges arise. In this contribution, an overview about our experience with different methods, tools and procedures is outlined. We begin with a motivation on potential use cases for the applications of FAIR data with increasing complexity starting from a reproducible research paper over collaborative projects with multiple participants such as Round-Robin tests up to data-based models within standardization codes, applications in machine learning or parameter estimation of physics-based simulation models. In a second part, different options for structuring the data are discussed. On the one hand, this includes a discussion on how to define actual data structures and in particular metadata schema, and on the other hand, two different systems for storing the data are discussed. The first one is the open BIS system, which is an opensource Lab notebook and Postgre SQL based data management system. A second option are a semantic representations using RDF based ontologies for the domain of interest. In a third section, requirements for workflow tools to automate data processing are discussed and their integration into reproducible data analysis is presented with an outlook on required information to be stored as metadata in the database.
We introduce a novel adaptive Gaussian Process Regression (GPR) methodology for efficient construction of surrogate models for Bayesian inverse problems with expensive forward model evaluations. An adaptive design strategy focuses on optimizing both the positioning and simulation accuracy of training data in order to reduce the computational cost of simulating training data without compromising the fidelity of the posterior distributions of parameters. The method interleaves a goal-oriented active learning algorithm selecting evaluation points and tolerances based on the expected impact on the Kullback-Leibler divergence of surrogated and true posterior with a Markov Chain Monte Carlo sampling of the posterior. The performance benefit of the adaptive approach is demonstrated for two simple test problems.
Despite the advances in hardware and software techniques, standard numerical methods fail in providing real-time simulations, especially for complex processes such as additive manufacturing applications. A real-time simulation enables process control through the combination of process monitoring and automated feedback, which increases the flexibility and quality of a process. Typically, before producing a whole additive manufacturing structure, a simplified experiment in the form of a beadon-plate experiment is performed to get a first insight into the process and to set parameters suitably. In this work, a reduced order model for the transient thermal problem of the bead-on-plate weld simulation is developed, allowing an efficient model calibration and control of the process. The proposed approach applies the proper generalized decomposition (PGD) method, a popular model order reduction technique, to decrease the computational effort of each model evaluation required multiple times in parameter estimation, control, and optimization. The welding torch is modeled by a moving heat source, which leads to difficulties separating space and time, a key ingredient in PGD simulations. A novel approach for separating space and time is applied and extended to 3D problems allowing the derivation of an efficient separated representation of the temperature.
The results are verified against a standard finite element model showing excellent agreement. The reduced order model is also leveraged in a Bayesian model parameter estimation setup, speeding up calibrations and ultimately leading to an optimized real-time simulation approach for welding experiment using synthetic as well as real measurement data.
Thermal transient problems, essential for modeling applications like welding and additive metal manufacturing, are characterized by a dynamic evolution of temperature. Accurately simulating these phenomena is often computationally expensive, thus limiting their applications, for example for model parameter estimation or online process control. Model order reduction, a solution to preserve the accuracy while reducing the computation time, is explored. This article addresses challenges in developing reduced order models using the proper generalized decomposition (PGD) for transient thermal problems with a specific treatment of the moving heat source within the reduced model. Factors affecting accuracy, convergence, and computational cost, such as discretization methods (finite element and finite difference), a dimensionless formulation, the size of the heat source, and the inclusion of material parameters as additional PGD variables are examined across progressively complex examples. The results demonstrate the influence of these factors on the PGD model’s performance and emphasize the importance of their consideration when implementing such models. For thermal example, it is demonstrated that a PGD model with a finite difference discretization in time, a dimensionless representation, a mapping for a moving heat source, and a spatial domain non-separation yields the best approximation to the full order model.