The 10 most recently published documents
Für die Energiesystemforschung sind Software-Modelle ein Kernelement zur Analyse von Szenarien. Das Forschungsprojekt UNSEEN hatte das Ziel eine bisher unerreichte Anzahl an modellbasierten Energieszenarien zu berechnen, um Unsicherheiten – vor allem unter Nutzung linear optimierender Energiesystem-Modelle - besser bewerten zu können. Hierfür wurden umfangreiche Parametervariationen auf Energieszenarien angewendet und das wesentliche methodische Hindernis in diesem Zusammenhang adressiert: die rechnerische Beherrschbarkeit der zu lösenden mathematischen Optimierungsprobleme. Im Vorläuferprojekt BEAM-ME wurde mit der Entwicklung und Anwendung des Open-Source-Lösers PIPS-IPM++ die Grundlage für den Einsatz von High-Performance-Computing (HPC) zur Lösung dieser Modelle gelegt. In UNSEEN war dieser Löser die zentrale Komponente eines Workflows, welcher zur Generierung, Lösung und multi-kriteriellen Bewertung von Energieszenarien auf dem Hochleistungscomputer JUWELS am Forschungszentrum Jülich implementiert wurde. Zur effizienten Generierung und Kommunikation von Modellinstanzen für Methoden der mathematischen Optimierung auf HPC wurde eine weitere Workflow-Komponente von der GAMS Software GmbH entwickelt: der Szenariogenerator. Bei der Weiterentwicklung von Lösungsalgorithmen für linear optimierende Energie-Systemmodelle standen gemischt-ganzzahlige Optimierungsprobleme im Fokus, welche für die Modellierung konkreter Infrastrukturen und Maßnahmen zur Umsetzung der Energiewende gelöst werden müssen. Die in diesem Zusammenhang stehenden Arbeiten zur Entwicklung von Algorithmen wurden von der Technischen Universität Berlin verantwortet. Bei Design und Implementierung dieser Methoden wurde sie vom Zuse Instituts Berlin unterstützt.
Optimized Sensing on Gold Nanoparticles Created by Graded-Layer Magnetron Sputtering and Annealing
(2024)
Task-adapted image reconstruction methods using end-to-end trainable neural networks (NNs) have been proposed to optimize reconstruction for subsequent processing tasks, such as segmentation. However, their training typically requires considerable hardware resources and thus, only relatively simple building blocks, e.g. U-Nets, are typically used, which, albeit powerful, do not integrate model-specific knowledge.
In this work, we extend an end-to-end trainable task-adapted image reconstruction method for a clinically realistic reconstruction and segmentation problem of bone and cartilage in 3D knee MRI by incorporating statistical shape models (SSMs). The SSMs model the prior information and help to regularize the segmentation maps as a final post-processing step.
We compare the proposed method to a state-of-the-art (SOTA) simultaneous multitask learning approach for image reconstruction and segmentation (MTL) and to a complex SSMs-informed segmentation pipeline (SIS).
Our experiments show that the combination of joint end-to-end training and SSMs to further regularize the segmentation maps obtained by MTL highly improves the results, especially in terms of mean and maximal surface errors.
In particular, we achieve the segmentation quality of SIS and, at the same time, a substantial model reduction that yields a five-fold decimation in model parameters and a computational speedup of an order of magnitude.
Remarkably, even for undersampling factors of up to R=8, the obtained segmentation maps are of comparable quality to those obtained by SIS from ground-truth images.
The SCIP Optimization Suite provides a collection of software packages for mathematical optimization, centered around the constraint integer programming framework SCIP. This report discusses the enhancements and extensions included in the SCIP Optimization Suite 9.0. The updates in SCIP 9.0 include improved symmetry handling, additions and improvements of nonlinear handlers and primal heuristics, a new cut generator and two new cut selection schemes, a new branching rule, a new LP interface, and several bug fixes. The SCIP Optimization Suite 9.0 also features new Rust and C++ interfaces for SCIP, new Python interface for SoPlex, along with enhancements to existing interfaces. The SCIP Optimization Suite 9.0 also includes new and improved features in the LP solver SoPlex, the presolving library PaPILO, the parallel framework UG, the decomposition framework GCG, and the SCIP extension SCIP-SDP. These additions and enhancements have resulted in an overall performance improvement of SCIP in terms of solving time, number of nodes in the branch-and-bound tree, as well as the reliability of the solver.
We study the solution of the rolling stock rotation problem with predictive maintenance (RSRP-PdM) by an iterative refinement approach that is based on a state-expanded event-graph. In this graph, the states are parameters of a failure distribution, and paths correspond to vehicle rotations with associated health state approximations. An optimal set of paths including maintenance can be computed by solving an integer linear program. Afterwards, the graph is refined and the procedure repeated. An associated linear program gives rise to a lower bound that can be used to determine the solution quality. Computational results for six instances derived from real-world timetables of a German railway company are presented. The results show the effectiveness of the approach and the quality of the solutions.
Markov processes serve as foundational models in many scientific disciplines,
such as molecular dynamics, and their simulation forms a common basis for
analysis. While simulations produce useful trajectories, obtaining macroscopic
information directly from microstate data presents significant challenges. This
paper addresses this gap by introducing the concept of membership functions
being the macrostates themselves. We derive equations for the holding times of
these macrostates and demonstrate their consistency with the classical definition.
Furthermore, we discuss the application of the ISOKANN method for learning
these quantities from simulation data. In addition, we present a novel method
for extracting transition paths based on the ISOKANN results and demonstrate
its efficacy by applying it to simulations of the 𝜇-opioid receptor. With this
approach we provide a new perspective on analyzing the macroscopic behaviour
of Markov systems.
Estimating the rate of rare conformational changes in molecular systems is one of the goals of molecular dynamics simulations. In the past few decades, a lot of progress has been done in data-based approaches toward this problem. In contrast, model-based methods, such as the Square Root Approximation (SqRA), directly derive these quantities from the potential energy functions. In this article, we demonstrate how the SqRA formalism naturally blends with the tensor structure obtained by coupling multiple systems, resulting in the tensor-based Square Root Approximation (tSqRA). It enables efficient treatment of high-dimensional systems using the SqRA and provides an algebraic expression of the impact of coupling energies between molecular subsystems. Based on the tSqRA, we also develop the projected rate estimation, a hybrid data-model-based algorithm that efficiently estimates the slowest rates for coupled systems. In addition, we investigate the possibility of integrating low-rank approximations within this framework to maximize the potential of the tSqRA.
It has been shown that any 9 by 9 Sudoku puzzle must contain at least 17 clues to have a unique solution. This paper investigates the more specific question: given a particular completed Sudoku grid, what is the minimum number of clues in any puzzle whose unique solution is the given grid? We call this problem the Minimum Sudoku Clue Problem (MSCP). We formulate MSCP as a binary bilevel linear program, present a class of globally valid inequalities, and provide a computational study on 50 MSCP instances of 9 by 9 Sudoku grids. Using a general bilevel solver, we solve 95% of instances to optimality, and show that the solution process benefits from the addition of a moderate amount of inequalities. Finally, we extend the proposed model to other combinatorial problems in which uniqueness of the solution is of interest.