Fachbereich Ingenieurwissenschaften und Kommunikation
Refine
H-BRS Bibliography
- yes (46)
Departments, institutes and facilities
- Fachbereich Informatik (46) (remove)
Document Type
- Conference Object (24)
- Article (14)
- Preprint (3)
- Report (3)
- Book (monograph, edited volume) (1)
- Part of a Book (1)
Year of publication
Keywords
- Force field (3)
- Bayesian optimization (2)
- Optimization (2)
- Quality diversity (2)
- ACPYPE (1)
- AI based translation (1)
- AMBER (1)
- AR (1)
- Alkane (1)
- Basis set (1)
AErOmAt Abschlussbericht
(2020)
Das Projekt AErOmAt hatte zum Ziel, neue Methoden zu entwickeln, um einen erheblichen Teil aerodynamischer Simulationen bei rechenaufwändigen Optimierungsdomänen einzusparen. Die Hochschule Bonn-Rhein-Sieg (H-BRS) hat auf diesem Weg einen gesellschaftlich relevanten und gleichzeitig wirtschaftlich verwertbaren Beitrag zur Energieeffizienzforschung geleistet. Das Projekt führte außerdem zu einer schnelleren Integration der neuberufenen Antragsteller in die vorhandenen Forschungsstrukturen.
Herein we report an update to ACPYPE, a Python3 tool that now properly converts AMBER to GROMACS topologies for force fields that utilize nondefault and nonuniform 1–4 electrostatic and nonbonded scaling factors or negative dihedral force constants. Prior to this work, ACPYPE only converted AMBER topologies that used uniform, default 1–4 scaling factors and positive dihedral force constants. We demonstrate that the updated ACPYPE accurately transfers the GLYCAM06 force field from AMBER to GROMACS topology files, which employs non-uniform 1–4 scaling factors as well as negative dihedral force constants. Validation was performed using β-d-GlcNAc through gas-phase analysis of dihedral energy curves and probability density functions. The updated ACPYPE retains all of its original functionality, but now allows the simulation of complex glycomolecular systems in GROMACS using AMBER-originated force fields. ACPYPE is available for download at https://github.com/alanwilter/acpype.
Abschlussbericht zum BMBF-Fördervorhaben Enabling Infrastructure for HPC-Applications (EI-HPC)
(2020)
This work proposes a novel approach for probabilistic end-to-end all-sky imager-based nowcasting with horizons of up to 30 min using an ImageNet pre-trained deep neural network. The method involves a two-stage approach. First, a backbone model is trained to estimate the irradiance from all-sky imager (ASI) images. The model is then extended and retrained on image and parameter sequences for forecasting. An open access data set is used for training and evaluation. We investigated the impact of simultaneously considering global horizontal (GHI), direct normal (DNI), and diffuse horizontal irradiance (DHI) on training time and forecast performance as well as the effect of adding parameters describing the irradiance variability proposed in the literature. The backbone model estimates current GHI with an RMSE and MAE of 58.06 and 29.33 W m−2, respectively. When extended for forecasting, the model achieves an overall positive skill score reaching 18.6 % compared to a smart persistence forecast. Minor modifications to the deterministic backbone and forecasting models enables the architecture to output an asymmetrical probability distribution and reduces training time while leading to similar errors for the backbone models. Investigating the impact of variability parameters shows that they reduce training time but have no significant impact on the GHI forecasting performance for both deterministic and probabilistic forecasting while simultaneously forecasting GHI, DNI, and DHI reduces the forecast performance.
Quality diversity algorithms can be used to efficiently create a diverse set of solutions to inform engineers' intuition. But quality diversity is not efficient in very expensive problems, needing 100.000s of evaluations. Even with the assistance of surrogate models, quality diversity needs 100s or even 1000s of evaluations, which can make it use infeasible. In this study we try to tackle this problem by using a pre-optimization strategy on a lower-dimensional optimization problem and then map the solutions to a higher-dimensional case. For a use case to design buildings that minimize wind nuisance, we show that we can predict flow features around 3D buildings from 2D flow features around building footprints. For a diverse set of building designs, by sampling the space of 2D footprints with a quality diversity algorithm, a predictive model can be trained that is more accurate than when trained on a set of footprints that were selected with a space-filling algorithm like the Sobol sequence. Simulating only 16 buildings in 3D, a set of 1024 building designs with low predicted wind nuisance is created. We show that we can produce better machine learning models by producing training data with quality diversity instead of using common sampling techniques. The method can bootstrap generative design in a computationally expensive 3D domain and allow engineers to sweep the design space, understanding wind nuisance in early design phases.
Aufgrund eines nahezu gleichlautenden Beschlusses des Kreistages im Rhein-Sieg-Kreis (RSK) und des Hauptausschusses der Stadt Bonn im Jahr 2011 wurden die jeweiligen Verwaltungen beauftragt, gemeinsam mit den Energieversorgern der Region ein Starthilfekonzept Elektromobilität zu entwickeln. In Folge dieses Beschlusses konstituierte sich Ende 2011 ein Arbeitskreis, der aus den Verwaltungen des Rhein-Sieg-Kreises und der Stadt Bonn, den Energieversorgern SWB Energie und Wasser, der Rhenag, den Stadtwerken Troisdorf, der Rheinenergie und den RWE besteht. Die inhaltlichen Schwerpunkte, die inzwischen in drei Arbeitskreisen behandelt werden, umfassen den Ausbau der Ladeinfrastruktur, die Öffentlichkeitsarbeit und die Bereitstellung von Strom aus regenerativen Quellen durch den Zubau entsprechender Anlagen in der Region. Während Maßnahmen zur Öffentlichkeitsarbeit und die Bereitstellung Grünen Stroms aus den Arbeitskreisen direkt bearbeitet und bewegt werden, ist dies aufgrund der Komplexität des Themas und der zahlreichen Einflussgrößen beim Ausbau der Ladeinfrastruktur nicht möglich. Daraus entstand die Überlegung einer Kooperation mit der Hochschule Bonn-Rhein-Sieg.
The proper use of protective hoods on panel saws should reliably prevent severe injuries from (hand) contact with the blade or material kickbacks. It also should minimize long-term lung damages from fine-particle pollution. To achieve both purposes the hood must be adjusted properly by the operator for each workpiece to fit its height. After a work process is finished, the hood must be lowered down completely to the bench. Unfortunately, in practice the protective hood is fixed at a high position for most of the work time and herein loses its safety features. A system for an automatic height adjustment of the hood would increase comfort and safety. If the system can distinguish between workpieces and skin reliably, it furthermore will reduce occupational hazards for panel saw users. A functional demonstrator of such a system has been designed and implemented to show the feasibility of this approach. A specific optical sensor system is used to observe a point on the extended cut axis in front of the blade. The sensor determines the surface material reliably and measures the distance to the workpiece surface simultaneously. If the distance changes because of a workpiece fed to the machine, the control unit will set the motor-adjusted hood to the correct height. If the sensor detects skin, the hood will not be moved. In addition a camera observes the area under the hood. If there are no workpieces or offcuts left under the hood, it will be lowered back to the default position.
The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.