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Institute
The single-source shortest-path problem is a fundamental problem in computer science. We consider a generalization of the shortest-path problem, the $k$-shortest path problem. Let $G$ be a directed edge-weighted graph with $n$ nodes and $m$ edges and $s,t$ be two fixed nodes. The goal is to compute $k$ paths $P_1,\dots,P_k$ between two fixed nodes $s$ and $t$ in non-decreasing order of their length such that all other paths between $s$ and $t$ are at least as long as the $k$\nth path $P_k$. We focus on the version of the $k$-shortest path problem where the paths are not allowed to visit nodes multiple times, sometime referred to as $k$-shortest simple path problem.
The probably best known $k$-shortest path algorithm is Yen's algorithm. It has a worst-case time complexity of O(kn\cdot scp(n,m)), where scp(n,m) is the complexity of the single-source shortest-path algorithm used as a subroutine. In case of Dijkstra's algorithm scp(n,m) is O(m + n\log n). One of the more recent improvements of Yen's algorithm is by Feng.
Even though Feng's algorithm is much faster in practice, it has the same worst-case complexity as Yen's algorithm.
The main results presented in this thesis are upper bounds on the average-case of Yen's and Feng's algorithm, as well as practical improvements and a parallel implementation of Yen's and Feng's algorithms including these improvements. The implementation is publicly available under GPLv3 open source license.
We show in our analysis that Yen's algorithm has an average-case complexity of O(k \log(n)\cdot scp(n,m)) on G(n,p) graphs with at least logarithmic average-degree and random edge weights following a distribution with certain properties.
On G(n,p) graphs with constant to logarithmic average-degree and uniform random edge-weights over $[0;1]$, we show an average-case complexity of O(k\cdot\frac{\log^2 n}{np}\cdot scp(n,m)). Feng's algorithm has an even better average-case complexity of O(k\cdot scp(n,m)) on unweighted G(n,p) graphs with logarithmic average-degree and for constant values of $k$. We further provide evidence that the same holds true for G(n,p) graphs with uniform random edge-weights over $[0;1]$.
On the practical side, we suggest new heuristics to prune even more single-source shortest-path computations than Feng's algorithm and evaluate all presented algorithms on G(n,p) and Grid graphs with up to 256 million nodes. We demonstrate speedups by a factor of up to 40 compared to Feng's algorithm.
Finally we discuss two ways to parallelize the suggested algorithms and evaluate them on grid graphs showing speedups by a factor of 2 using 4 threads and by a factor of up to 8 using 16 threads, respectively.
Cyber Physical Systems (CPS) are growing more and more complex due to the availability of cheap hardware, sensors, actuators and communication links. A network of cooperating CPSs (CPN) additionally increases the complexity. This poses challenges as well as it offers chances: the increasing complexity makes it harder to design, operate, optimize and maintain such CPNs. However, on the other side an appropriate use of the increasing resources in computational nodes, sensors, actuators can significantly improve the system performance, reliability and flexibility. Therefore, self-X features like self-organization, self-adaptation and self-healing are key principles for such systems.
Additionally, CPNs are often deployed in dynamic, unpredictable environments and safety-critical domains, such as transportation, energy, and healthcare. In such domains, usually applications of different criticality level exist. In an automotive environment for example, the brake has a higher criticality level regarding safety as the infotainment. As a result of mixed-criticality, applications requiring hard real-time guarantees compete with those requiring soft real-time guarantees and best-effort application for the given resources within the overall system. This leads to the need to accommodate multiple levels of criticality while ensuring safety and reliability, which increases the already high complexity even more.
This thesis deals with the question on how to conveniently, effectively and efficiently handle the management and complexity of mixed-critical CPNs (MC-CPNs). Since this cannot be done by the system developer without the assistance of the system itself any longer, it is essential to develop new approaches and techniques to ensure that such systems can operate under a range of conditions while meeting stringent requirements.
Based on five research hypothesis, this thesis introduces a comprehensive adaptive mixed-criticality supporting middleware for Cyber-Physical Networks (Chameleon), which efficiently and autonomously takes care of the management and complexity of CPNs with regard to the mixed-criticality aspect.
Chameleon contributes to the state-of-art by introducing and combining the following concepts:
- A comprehensive self-adaption mechanism on all levels of the system model is provided.
- This mechanism allows a flexible combination of parametric and structural adaptation actions (relocation, scheduling, tuning, ...) to modify the behavior of the system.
- Real-time constraints of mixed-critical applications (hard real-time, soft real-time, best-effort) are considered in all possible adaptation conditions and actions by the use of the importance parameter.
- CPNs are supported by the introduction of different scopes (local, system, global) for the adaptation conditions and actions. This also enables the combination of different scopes for conditions and actions.
- The realization of the adaptation with a MAPE-K loop instantiated by a distributed LCS allows for real-time capable reasoning of adaptation actions which also works on resource-spare systems.
- The developed rule language Rango offers an intuitive way to specify an initial rule set for LCS in the context of CPS/CPNs and supports the system administrators in the process of rule set generation.
Proteins are biological macromolecules playing essential roles in all living organisms.
Proteins often bind with each other forming complexes to fulfill their function. Such protein complexes assemble along an ordered pathway. An assembled protein complex can often be divided into structural and functional modules. Knowing the order of assembly and the modules of a protein complex is important to understand biological processes and treat diseases related to misassembly.
Typical structures of the Protein Data Bank (PDB) contain two to three subunits and a few thousand atoms. Recent developments have led to large protein complexes being resolved. The increasing number and size of the protein complexes demand for computational assistance for the visualization and analysis. One such large protein complex is respiratory complex I accounting for 45 subunits in Homo sapiens.
Complex I is a well understood protein complex that served as case study to validate our methods.
Our aim was to analyze time-resolved Molecular Dynamics (MD) simulation data, identify modules of a protein complex and generate hypotheses for the assembly pathway of a protein complex. For that purpose, we abstracted the topology of protein complexes to Complex Graphs of the Protein Topology Graph Library (PTGL). The subunits are represented as vertices, and spatial contacts as edges. The edges are weighted with the number of contacts based on a distance threshold. This allowed us to apply graph-theoretic methods to visualize and analyze protein complexes.
We extended the implementations of two methods to achieve a computation of Complex Graphs in feasible runtimes. The first method skipped checks for contacts using the information which residues are sequential neighbors. We extended the method to protein complexes and structures containing ligands. The second method introduced spheres encompassing all atoms of a subunit and skipped the check for contacts if the corresponding spheres do not overlap. Both methods combined allowed skipping up to 93 % of the checks for contacts for sample complexes of 40 subunits compared to up to 10 % of the previous implementation. We showed that the runtime of the combined method scaled linearly with the number of atoms compared to a non-linear scaling of the previous implementation We implemented a third method fixing the assignment of an orientation to secondary structure elements. We placed a three-dimensional vector in each secondary structure element and computed the angle between secondary structure elements to assign an orientation. This method sped up the runtime especially for large structures, such as the capsid of human immunodeficiency virus, for which the runtime decreased from 43 to less than 9 hours.
The feasible runtimes allowed us to investigate two data sets of MD trajectories of respiratory complex I of Thermus thermophilus that we received. The data sets differ only by whether ubiquinone is bound to the complex. We implemented a pipeline, PTGLdynamics, to compute the contacts and Complex Graphs for all time steps of the trajectories. We investigated different methods to track changes of contacts during the simulation and created a heat map put onto the three-dimensional structure visualizing the changes. We also created line plots to visualize the changes of contacts over the course of the simulation. Both visualizations helped spotting outstandingly flexible or rigid regions of the structure or time points of the simulation in which major dynamics occur.
We introduced normalizations of the edge weights of Complex Graphs for identi-fying modules and predicting the assembly pathway. The idea is to normalize the number of contacts for the number of residues of a subunit. We defined five different normalizations.
To identify structural and functional modules, we applied the Leiden graph clustering algorithm to the Complex Graphs of respiratory complex I and the respiratory supercomplex. We examined the results for the different normalizations of the weights of the Complex Graphs. The absolute edge weight produced the best result identifying three of four modules that have been defined in the literature for respiratory complex I.
We applied agglomerative hierarchical clustering to the edges of a Complex Graph to create hypotheses of the assembly pathway. The rationale was that subunits with an extensive interface in the final structure assemble early. We tested our method against two existing methods on a data set of 21 proteins with reported assembly pathways. Our prediction outperformed the other methods and ran in feasible runtimes of a few minutes at most.
We also tested our method on respiratory complex I, the respiratory supercomplex and the respiratory megacomplex. We compared the results for the different normalizations with an assembly pathway of respiratory complex I described in the literature. We transformed the assembly pathways to dendrograms and compared the predictions to the reference using the Robinson-Foulds distance and clustering information distance. We analyzed the landscape of the clustering information distance by generating random dendrograms and showed that our result is far better than expected at random. We showed in a detailed analysis that the assembly prediction using one normalization was able to capture key features of the assembly pathway that has been proposed in the literature.
In conclusion, we presented different applications of graph theory to automatically analyze the topology of protein complexes. Our programs run in feasible runtimes even for large complexes. We showed that graph-theoretic modeling of the protein structure can be used to analyze MD simulation data, identify modules of protein complexes and predict assembly pathways.
The present paper is concerned with the half-space Dirichlet problem [...] where ℝ𝑁+:={𝑥∈ℝ𝑁:𝑥𝑁>0} for some 𝑁≥1 and 𝑝>1, 𝑐>0 are constants. We analyse the existence, non-existence and multiplicity of bounded positive solutions to (𝑃𝑐). We prove that the existence and multiplicity of bounded positive solutions to (𝑃𝑐) depend in a striking way on the value of 𝑐>0 and also on the dimension N. We find an explicit number 𝑐𝑝∈(1,𝑒√), depending only on p, which determines the threshold between existence and non-existence. In particular, in dimensions 𝑁≥2, we prove that, for 0<𝑐<𝑐𝑝, problem (𝑃𝑐) admits infinitely many bounded positive solutions, whereas, for 𝑐>𝑐𝑝, there are no bounded positive solutions to (𝑃𝑐).
Goal-Conditioned Reinforcement Learning (GCRL) is a popular framework for training agents to solve multiple tasks in a single environment. It is cru- cial to train an agent on a diverse set of goals to ensure that it can learn to generalize to unseen downstream goals. Therefore, current algorithms try to learn to reach goals while simultaneously exploring the environment for new ones (Aubret et al., 2021; Mendonca et al., 2021). This creates a form of the prominent exploration-exploitation dilemma. To relieve the pres- sure of a single agent having to optimize for two competing objectives at once, this thesis proposes the novel algorithm family Goal-Conditioned Re- inforcement Learning with Prior Intrinsic Exploration (GC-π), which sep- arates exploration and goal learning into distinct phases. In the first ex- ploration phase, an intrinsically motivated agent explores the environment and collects a rich dataset of states and actions. This dataset is then used to learn a representation space, which acts as the distance metric for the goal- conditioned reward signal. In the final phase, a goal-conditioned policy is trained with the help of the representation space, and its training goals are randomly sampled from the dataset collected during the exploration phase. Multiple variations of these three phases have been extensively evaluated in the classic AntMaze MuJoCo environment (Nachum et al., 2018). The fi- nal results show that the proposed algorithms are able to fully explore the environment and solve all downstream goals while using every dimension of the state space for the goal space. This makes the approach more flexible compared to previous GCRL work, which only ever uses a small subset of the dimensions for the goals (S. Li et al., 2021a; Pong et al., 2020).
Nowadays, digitalization has an immense impact on the landscape of jobs. This technological revolution creates new industries and professions, promises greater efficiency and improves the quality of working life. However, emerging technologies such as robotics and artificial intelligence (AI) are reducing human intervention, thus advancing automation and eliminating thousands of jobs and whole occupational images. To prepare employees for the changing demands of work, adequate and timely training of the workforce and real-time support of workers in new positions is necessary. Therefore, it is investigated whether user-oriented technologies, such as augmented reality (AR) and virtual reality (VR) can be applied “on-the-job” for such training and support—also known as intelligence augmentation (IA). To address this problem, this work synthesizes results of a systematic literature review as well as a practically oriented search on augmented reality and virtual reality use cases within the IA context. A total of 150 papers and use cases are analyzed to identify suitable areas of application in which it is possible to enhance employees' capabilities. The results of both, theoretical and practical work, show that VR is primarily used to train employees without prior knowledge, whereas AR is used to expand the scope of competence of individuals in their field of expertise while on the job. Based on these results, a framework is derived which provides practitioners with guidelines as to how AR or VR can support workers at their job so that they can keep up with anticipated skill demands. Furthermore, it shows for which application areas AR or VR can provide workers with sufficient training to learn new job tasks. By that, this research provides practical recommendations in order to accompany the imminent distortions caused by AI and similar technologies and to alleviate associated negative effects on the German labor market.
We present a symmetry result to solutions of equations involving the fractional Laplacian in a domain with at least two perpendicular symmetries. We show that if the solution is continuous, bounded, and odd in one direction such that it has a fixed sign on one side, then it will be symmetric in the perpendicular direction. Moreover, the solution will be monotonic in the part where it is of fixed sign. In addition, we present also a class of examples in which our result can be applied.