The purpose of this research is to develop a method for selecting the fidelity of contributing analyses in computer simulations. Model uncertainty is a significant component of result validity, yet it is neglected in most conceptual design studies. When it is considered, it is done so in only a limited fashion, and therefore brings the validity of selections made based on these results into question. Neglecting model uncertainty can potentially cause costly redesigns of concepts later in the design process or can even cause program cancellation. Rather than neglecting it, if one were to instead not only realize the model uncertainty in tools being used but also use this information to select the tools for a contributing analysis, studies could be conducted more efficiently and trust in results could be quantified. Methods for performing this are generally not rigorous or traceable, and in many cases the improvement and additional time spent performing enhanced calculations are washed out by less accurate calculations performed downstream. The intent of this research is to resolve this issue by providing a method that will minimize the amount of time spent conducting computer simulations while meeting accuracy and concept resolution requirements for results.

Within such disciplines as Management Science, Information and Computer Science, Engineering, Mathematics and Operations Research, problems of cutting and packing (C&P) of concrete and abstract objects appear under various specifications (cutting problems, knapsack problems, container and vehicle loading problems, pallet loading, bin packing, assembly line balancing, capital budgeting, changing coins, etc.), although they all have essentially the same logical structure. In cutting problems, a large object must be divided into smaller pieces; in packing problems, small items must be combined to large objects. Most of these problems are NP-hard. Since the pioneer work of L.V. Kantorovich in 1939, which first appeared in the West in 1960, there has been a steadily growing number of contributions in this research area. In 1961, P. Gilmore and R. Gomory presented a linear programming relaxation of the one-dimensional cutting stock problem. The best-performing algorithms today are based on their relaxation. It was, however, more than three decades before the first `optimum? algorithms appeared in the literature and they even proved to perform better than heuristics. They were of two main kinds: enumerative algorithms working by separation of the feasible set and cutting plane algorithms which cut off infeasible solutions. For many other combinatorial problems, these two approaches have been successfully combined. In this thesis we do it for one-dimensional stock cutting and two-dimensional two-stage constrained cutting. For the two-dimensional problem, the combined scheme provides mostly better solutions than other methods, especially on large-scale instances, in little time. For the one-dimensional problem, the integration of cuts into the enumerative scheme improves the results of the latter only in exceptional cases. While the main optimization goal is to minimize material input or trim loss (waste), in a real-life cutting process there are some further criteria, e.g., the number of different cutting patterns (setups) and open stacks. Some new methods and models are proposed. Then, an approach combining both objectives will be presented, to our knowledge, for the first time. We believe this approach will be highly relevant for industry.

The 20th century saw the first revolution of quantum mechanics, setting the rules for our understanding of light, matter, and their interaction. The 21st century is focused on using these quantum mechanical laws to develop technologies which allows us to solve challenging practical problems. One of the directions is the use quantum devices which promise to surpass the best computers and best known classical algorithms for solving certain tasks. Crucial to the design of realistic devices and technologies is to account for the open nature of quantum systems and to cope with their interactions with the environment. In the first part of this dissertation, we show how to tackle classical optimization problems of interest in the physical sciences within one of these quantum computing paradigms, known as quantum annealing (QA). We present the largest implementation of QA on a biophysical problem (six different experiments with up to 81 superconducting quantum bits). Although the cases presented here can be solved on a classical computer, we present the first implementation of lattice protein folding on a quantum device under the Miyazawa-Jernigan model. This is the first step towards studying optimization problems in biophysics and statistical mechanics using quantum devices. In the second part of this dissertation, we focus on the problem of excitonic energy transfer. We provide an intuitive platform for engineering exciton transfer dynamics and we show that careful consideration of the properties of the environment leads to opportunities to engineer the transfer of an exciton. Since excitons in nanostructures are proposed for use in quantum information processing and artificial photosynthetic designs, our approach paves the way for engineering a wide range of desired exciton dy- namics. Finally, we develop the theory for a two-dimensional electronic spectroscopic technique based on fluorescence (2DFS) and challenge previous theoretical results claiming its equivalence to the two-dimensional photon echo (2DPE) technique which is based on polarization. Experimental realization of this technique confirms our the- oretical predictions. The new technique is more sensitive than 2DPE as a tool for conformational determination of excitonically coupled chromophores and o↵ers the possibility of applying two-dimensional electronic spectroscopy to single-molecules.

In this thesis, we first develop a new method called penalty function with memory (PFM). PFM consists of a penalty parameter and a measure of constraint violation and it converts a discrete optimization via simulation (DOvS) problem with stochastic constraints into a series of DOvS problems without stochastic constraints. PFM determines a penalty of a visited solution based on past results of feasibility checks on the solution. Specifically, assuming a minimization problem, a penalty parameter of PFM, namely the penalty sequence, diverges to infinity for an infeasible solution but converges to zero almost surely for any strictly feasible solution under certain conditions. For a feasible solution located on the boundary of feasible and infeasible regions, the sequence converges to zero either with high probability or almost surely. As a result, a DOvS algorithm combined with PFM performs well even when optimal solutions are tight or nearly tight. Second, we design an optimal water quality monitoring network for river systems. The problem is to find the optimal location of a finite number of monitoring devices, minimizing the expected detection time of a contaminant spill event while guaranteeing good detection reliability. When uncertainties in spill and rain events are considered, both the expected detection time and detection reliability need to be estimated by stochastic simulation. This problem is formulated as a stochastic DOvS problem with the objective of minimizing expected detection time and with a stochastic constraint on the detection reliability; and it is solved by a DOvS algorithm combined with PFM. Finally, we improve PFM by combining it with an approximate budget allocation procedure. We revise an existing optimal budget allocation procedure so that it can handle active constraints and satisfy necessary conditions for the convergence of PFM.

Diskrete Optimierung beschäftigt sich mit dem Identifizieren einer Kombination oder Permutation von Elementen, die im Hinblick auf ein gegebenes quantitatives Kriterium optimal ist. Anwendungen dafür entstehen aus Problemen in der Wirtschaft, der industriellen Fertigung, den Ingenieursdisziplinen, der Mathematik und Informatik. Dazu gehören unter anderem maschinelles Lernen, die Planung der Reihenfolge und Terminierung von Fertigungsprozessen oder das Layout von integrierten Schaltkreisen. Häufig sind diskrete Optimierungsprobleme NP-hart. Dadurch kommt der Erforschung effizienter, heuristischer Suchalgorithmen eine große Bedeutung zu, um für mittlere und große Probleminstanzen überhaupt gute Lösungen finden zu können. Dabei wird die Entwicklung von Algorithmen dadurch erschwert, dass Eigenschaften der Probleminstanzen aufgrund von deren Größe und Komplexität häufig schwer zu identifizieren sind. Ebenso herausfordernd ist die Analyse und Evaluierung von gegebenen Algorithmen, da das Suchverhalten häufig schwer zu charakterisieren ist. Das trifft besonders im Fall von emergentem Verhalten zu, wie es in der Forschung der Schwarmintelligenz vorkommt. Visualisierung zielt auf das Nutzen des menschlichen Sehens zur Datenverarbeitung ab. Das Gehirn hat enorme Fähigkeiten optische Reize von den Sehnerven zu analysieren, Formen und Muster darin zu erkennen, ihnen Bedeutung zu verleihen und dadurch ein intuitives Verstehen des Gesehenen zu ermöglichen. Diese Fähigkeit kann im Speziellen genutzt werden, um Hypothesen über komplexe Daten zu generieren, indem man sie in einem Bild repräsentiert und so dem visuellen System des Betrachters zugänglich macht. Bisher wurde Visualisierung kaum genutzt um speziell die Forschung in diskreter Optimierung zu unterstützen. Mit dieser Dissertation soll ein Ausgangspunkt geschaffen werden, um den vermehrten Einsatz von Visualisierung bei der Entwicklung von Suchheuristiken zu ermöglichen. Dazu werden zunächst die zentralen Fragen in der Algorithmenentwicklung diskutiert und daraus folgende Anforderungen an Visualisierungssysteme abgeleitet. Mögliche Forschungsrichtungen in der Visualisierung, die konkreten Nutzen für die Forschung in der Optimierung ergeben, werden vorgestellt. Darauf aufbauend werden drei Visualisierungssysteme und eine Analysemethode für die Erforschung diskreter Suche vorgestellt. Drei wichtige Aufgaben von Algorithmendesignern werden dabei adressiert. Zunächst wird ein System für den detaillierten Vergleich von Algorithmen vorgestellt. Auf der Basis von Zwischenergebnissen der Algorithmen auf einer Probleminstanz wird der Suchverlauf der Algorithmen dargestellt. Der Fokus liegt dabei dem Verlauf der Qualität der Lösungen über die Zeit, wobei die Darstellung durch den Experten mit zusätzlichem Wissen oder Klassifizierungen angereichert werden kann. Als zweites wird ein System für die Analyse von Suchlandschaften vorgestellt. Auf Basis von Pfaden und Abständen in der Landschaft wird eine Karte der Probleminstanz gezeichnet, die strukturelle Merkmale intuitiv erfassbar macht. Der zweite Teil der Dissertation beschäftigt sich mit der topologischen Analyse von Suchlandschaften, aufbauend auf einer Schwellwertanalyse. Ein Visualisierungssystem wird vorgestellt, dass ein topologisch equivalentes Höhenprofil der Suchlandschaft darstellt, um die topologische Struktur begreifbar zu machen. Dieses System ermöglicht zudem, den Suchverlauf eines Algorithmus direkt in der Suchlandschaft zu beobachten, was insbesondere bei der Untersuchung von Schwarmintelligenzalgorithmen interessant ist. Die Berechnung der topologischen Struktur setzt eine vollständige Aufzählung aller Lösungen voraus, was aufgrund der Größe der Suchlandschaften im allgemeinen nicht möglich ist. Um eine Anwendbarkeit der Analyse auf größere Probleminstanzen zu ermöglichen, wird eine Methode zur Abschätzung der Topologie vorgestellt. Die Methode erlaubt eine schrittweise Verfeinerung der topologischen Struktur und lässt sich heuristisch steuern. Dadurch können Wissen und Hypothesen des Experten einfließen um eine möglichst hohe Qualität der Annäherung zu erreichen bei gleichzeitig überschaubarem Berechnungsaufwand. / Discrete optimization deals with the identification of combinations or permutations of elements that are optimal with regard to a specific, quantitative criterion. Applications arise from problems in economy, manufacturing, engineering, mathematics and computer sciences. Among them are machine learning, scheduling of production processes, and the layout of integrated electrical circuits. Typically, discrete optimization problems are NP hard. Thus, the investigation of efficient, heuristic search algorithms is of high relevance in order to find good solutions for medium- and large-sized problem instances, at all. The development of such algorithms is complicated, because the properties of problem instances are often hard to identify due to the size and complexity of the instances. Likewise, the analysis and evaluation of given algorithms is challenging, because the search behavior of an algorithm is hard to characterize, especially in case of emergent behavior as investigated in swarm intelligence research. Visualization targets taking advantage of human vision in order to do data processing. The visual brain possesses tremendous capabilities to analyse optical stimulation through the visual nerves, perceive shapes and patterns, assign meaning to them and thus facilitate an intuitive understanding of the seen. In particular, this can be used to generate hypotheses about complex data by representing them in a well-designed depiction and making it accessible to the visual system of the viewer. So far, there is only little use of visualization to support the discrete optimization research. This thesis is meant as a starting point to allow for an increased application of visualization throughout the process of developing discrete search heuristics. For this, we discuss the central questions that arise from the development of heuristics as well as the resulting requirements on visualization systems. Possible directions of research for visualization are described that yield a specific benefit for optimization research. Based on this, three visualization systems and one analysis method are presented. These address three important tasks of algorithm designers. First, a system for the fine-grained comparison of algorithms is introduced. Based on the intermediate results of algorithm runs on a given problem instance the search process is visualized. The focus is on the progress of the solution quality over time while allowing the algorithm expert to augment the depiction with additional domain knowledge and classification of individual solutions. Second, a system for the analysis of search landscapes is presented. Based on paths and distances in the landscape, a map of the problem instance is drawn that facilitates an intuitive cognition of structural properties. The second part of this thesis focuses on the topological analysis of search landscapes, based on barriers. A visualization system is presented that shows a topological equivalent height profile of the search landscape. Further, the system facilitates to observe the search process of an algorithm directly within the search landscape. This is of particular interest when researching swarm intelligence algorithms. The computation of topological structure requires a complete enumeration of all solutions which is not possible in the general case due to the size of the search landscapes. In order to enable an application to larger problem instances, we introduce a method to approximate the topological structure. The method allows for an incremental refinement of the topological approximation that can be controlled using a heuristic. Thus, the domain expert can introduce her knowledge and also hypotheses about the problem instance into the analysis so that an approximation of good quality is achieved with reasonable computational effort.

The modern view of optimization is that optimization algorithms are not designed in a vacuum, but can make use of information regarding the broad class of objective functions from which a problem instance is drawn. Using this knowledge, we want to design optimization algorithms that execute quickly (efficiency), solve the objective function with minimal samples (performance), and are applicable over a wide range of problems (abstraction). However, we present a new theory for blackbox optimization from which, we conclude that of these three desired characteristics, only two can be maximized by any algorithm. We put forward an alternate view of optimization where we use knowledge about the problem class and samples from the problem instance to identify which problem instances from the class are being solved. From this Elimination of Fitness Functions approach, an idealized optimization algorithm that minimizes sample counts over any problem class, given complete knowledge about the class, is designed. This theory allows us to learn more about the difficulty of various problems, and we are able to use it to develop problem complexity bounds. We present general methods to model this algorithm over a particular problem class and gain efficiency at the cost of specifically targeting that class. This is demonstrated over the Generalized Leading-Ones problem and a generalization called LO∗∗ , and efficient algorithms with optimal performance are derived and analyzed. We also iii tighten existing bounds for LO∗∗∗. Additionally, we present a probabilistic framework based on our Elimination of Fitness Functions approach that clarifies how one can ideally learn about the problem class we face from the objective functions. This problem learning increases the performance of an optimization algorithm at the cost of abstraction. In the context of this theory, we re-examine the blackbox framework as an algorithm design framework and suggest several improvements to existing methods, including incorporating problem learning, not being restricted to blackbox framework and building parametrized algorithms. We feel that this theory and our recommendations will help a practitioner make substantially better use of all that is available in typical practical optimization algorithm design scenarios.

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This research addresses the concept of radio resource allocation for cellular communications systems operating in congested and contested environments with an emphasis on end-to-end quality of service (QoS). The radio resource allocation is cast under a proportional fairness formulation which translates to a convex optimization problem. Moreover, the resource allocation scheme considers subscription-based and traffic differentiation in order to meet the QoS requirements of the applications running on the user equipment in the system. The devised resource allocation scheme is realized through a centralized and a distributed architecture and solution algorithms for the aforementioned architectures is derived and implemented in the mobile devices and the base stations. The sensitivity of the resource allocation scheme to the temporal dynamics of the quantity of the users in the system is investigated. Furthermore, the sensitivity of the resource allocation scheme to the temporal dynamics in the application usage percentages is accounted for. In addition, a transmission overhead of the centralized and distributed architectures for the resource allocation schemes is performed. Furthermore, the resource allocation scheme is modified to account for a possible additive bandwidth done through spectrum sharing in congested and contested environments, in particular spectrally coexistent radar systems. The radar-spectrum additive portion is devised in a way to ensure fairness of the allocation, high bandwidth utilization, and interference avoidance. In order to justify the aforesaid modification, the interference from radar systems into the Long Term Evolution (LTE) as the predominant 4G technology is studies to confirm the possibility of the spectrum sharing. The preceding interference analysis contains a detailed simulation of radar systems, propagation path loss models, and a third generation partnership project compliant LTE system. The propagation models are Free Space Path Loss (FSPL) and Irregular Terrain Model (ITM). The LTE systems under consideration are macro cell, outdoor small cells, and indoor small cells. Furthermore, the resource allocation under channel consideration is formalized such that the resources are allocated under a congested environment and based on the quality of channel the users have in the network as well as the quality of service requirements of the applications running on the mobile devices. / Ph. D.

Thèse réalisée en cotutelle avec l'Université d'Avignon. / Les problèmes d’optimisation discrète sont pour beaucoup difficiles à résoudre, de par leur nature combinatoire. Citons par exemple les problèmes de programmation linéaire en nombres entiers. Une approche couramment employée pour les résoudre exactement est l’approche de Séparation et Évaluation Progressive. Une approche différente appelée « Resolution Search » a été proposée par Chvátal en 1997 pour résoudre exactement des problèmes d’optimisation à variables 0-1, mais elle reste mal connue et n’a été que peu appliquée depuis. Cette thèse tente de remédier à cela, avec un succès partiel. Une première contribution consiste en la généralisation de Resolution Search à tout problème d’optimisation discrète, tout en introduisant de nouveaux concepts et définitions. Ensuite, afin de confirmer l’intérêt de cette approche, nous avons essayé de l’appliquer en pratique pour résoudre efficacement des problèmes bien connus. Bien que notre recherche n’ait pas abouti sur ce point, elle nous a amené à de nouvelles méthodes pour résoudre exactement les problèmes d’affectation généralisée et de localisation simple. Après avoir présenté ces méthodes, la thèse conclut avec un bilan et des perspectives sur l’application pratique de Resolution Search. / The combinatorial nature of discrete optimization problems often makes them diffi- cult to solve. Consider for instance integer linear programming problems, which are commonly solved using a Branch-and-Bound approach. An alternative approach, Resolution Search, was proposed by Chvátal in 1997 for solving 0-1 optimization problems, but remains little known to this day and as such has seen few practical applications. This thesis attempts to remedy this state of affairs, with partial success. Its first contribution consists in the generalization of Resolution Search to any discrete optimization problem, while introducing new definitions and concepts. Next, we tried to validate this approach by attempting to solve well-known problems efficiently with it. Although our research did not succeed in this respect, it lead us to new methods for solving the generalized assignment and uncapacitated facility location problems. After presenting these methods, this thesis concludes with a summary of our attempts at practical application of Resolution Search, along with further perspectives on this matter.

This thesis consists of two parts: digital geometry and discrete optimization. In the first part we study the structure of digital straight line segments. We also study digital curves from a combinatorial point of view. In Paper I we study the straightness in the 8-connected plane and in the Khalimsky plane by considering vertical distances and unions of two segments. We show that we can investigate the straightness of Khalimsky arcs by using our knowledge from the 8-connected plane. In Paper II we determine the number of Khalimsky-continuous functions with 2, 3 and 4 points in their codomain. These enumerations yield examples of known sequences as well as new ones. We also study the asymptotic behavior of each of them. In Paper III we study the number of Khalimsky-continuous functions with codomain Z and N. This gives us examples of Schröder and Delannoy numbers. As a byproduct we get some relations between these numbers. In Paper IV we study the number of Khalimsky-continuous functions between two points in a rectangle. Using a generating function we get a recurrence formula yielding this numbers.   In the second part we study an analogue of discrete convexity, namely lateral convexity. In Paper V we define by means of difference operators the class of lateral convexity. The functions have plus infinity in their codomain. For the real-valued functions we need to check the difference operators for a smaller number of points. We study the relation between this class and integral convexity. In Paper VI we study the marginal function of real-valued functions in this class and its generalization. We show that for two points with a certain distance we have a Lipschitz property for the points where the infimum is attained. We show that if a function is in this class, the marginal function is also in the same class. / At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Submitted. Paper 5: Manuscript. Paper 6: Manuscript.