A statistical inference method for the stochastic reachability analysis.

The main contribution of this paper is the characterization of reachability problem associated to stochastic hybrid systems in terms of imprecise probabilities. This provides the connection between reachability problem and Bayesian statistics. Using generalised Bayesian statistical inference, a new concept of conditional reach set probabilities is defined. Then possible algorithms to compute the reach set probabilities are derived

Facility layout problem: Bibliometric and benchmarking analysis

Facility layout problem is related to the location of departments in a facility area, with the aim of determining the most effective configuration. Researches based on different approaches have been published in the last six decades and, to prove the effectiveness of the results obtained, several instances have been developed. This paper presents a general overview on the extant literature on facility layout problems in order to identify the main research trends and propose future research questions. Firstly, in order to give the reader an overview of the literature, a bibliometric analysis is presented. Then, a clusterization of the papers referred to the main instances reported in literature was carried out in order to create a database that can be a useful tool in the benchmarking procedure for researchers that would approach this kind of problems

Rigorous numerical approaches in electronic structure theory

Electronic structure theory concerns the description of molecular properties according to the postulates of quantum mechanics. For practical purposes, this is realized entirely through numerical computation, the scope of which is constrained by computational costs that increases rapidly with the size of the system. The significant progress made in this field over the past decades have been facilitated in part by the willingness of chemists to forego some mathematical rigour in exchange for greater efficiency. While such compromises allow large systems to be computed feasibly, there are lingering concerns over the impact that these compromises have on the quality of the results that are produced. This research is motivated by two key issues that contribute to this loss of quality, namely i) the numerical errors accumulated due to the use of finite precision arithmetic and the application of numerical approximations, and ii) the reliance on iterative methods that are not guaranteed to converge to the correct solution. Taking the above issues in consideration, the aim of this thesis is to explore ways to perform electronic structure calculations with greater mathematical rigour, through the application of rigorous numerical methods. Of which, we focus in particular on methods based on interval analysis and deterministic global optimization. The Hartree-Fock electronic structure method will be used as the subject of this study due to its ubiquity within this domain. We outline an approach for placing rigorous bounds on numerical error in Hartree-Fock computations. This is achieved through the application of interval analysis techniques, which are able to rigorously bound and propagate quantities affected by numerical errors. Using this approach, we implement a program called Interval Hartree-Fock. Given a closed-shell system and the current electronic state, this program is able to compute rigorous error bounds on quantities including i) the total energy, ii) molecular orbital energies, iii) molecular orbital coefficients, and iv) derived electronic properties. Interval Hartree-Fock is adapted as an error analysis tool for studying the impact of numerical error in Hartree-Fock computations. It is used to investigate the effect of input related factors such as system size and basis set types on the numerical accuracy of the Hartree-Fock total energy. Consideration is also given to the impact of various algorithm design decisions. Examples include the application of different integral screening thresholds, the variation between single and double precision arithmetic in two-electron integral evaluation, and the adjustment of interpolation table granularity. These factors are relevant to both the usage of conventional Hartree-Fock code, and the development of Hartree-Fock code optimized for novel computing devices such as graphics processing units. We then present an approach for solving the Hartree-Fock equations to within a guaranteed margin of error. This is achieved by treating the Hartree-Fock equations as a non-convex global optimization problem, which is then solved using deterministic global optimization. The main contribution of this work is the development of algorithms for handling quantum chemistry specific expressions such as the one and two-electron integrals within the deterministic global optimization framework. This approach was implemented as an extension to an existing open source solver. Proof of concept calculations are performed for a variety of problems within Hartree-Fock theory, including those in i) point energy calculation, ii) geometry optimization, iii) basis set optimization, and iv) excited state calculation. Performance analyses of these calculations are also presented and discussed

Transitional annealed adaptive slice sampling for Gaussian process hyper-parameter estimation

Surrogate models have become ubiquitous in science and engineering for their capability of emulating expensive computer codes, necessary to model and investigate complex phenomena. Bayesian emulators based on Gaussian processes adequately quantify the uncertainty that results from the cost of the original simulator, and thus the inability to evaluate it on the whole input space. However, it is common in the literature that only a partial Bayesian analysis is carried out, whereby the underlying hyper-parameters are estimated via gradient-free optimization or genetic algorithms, to name a few methods. On the other hand, maximum a posteriori (MAP) estimation could discard important regions of the hyper-parameter space. In this paper, we carry out a more complete Bayesian inference, that combines Slice Sampling with some recently developed sequential Monte Carlo samplers. The resulting algorithm improves the mixing in the sampling through the delayed-rejection nature of Slice Sampling, the inclusion of an annealing scheme akin to Asymptotically Independent Markov Sampling and parallelization via transitional Markov chain Monte Carlo. Examples related to the estimation of Gaussian process hyper-parameters are presented. For the purpose of reproducibility, further development, and use in other applications, the code to generate the examples in this paper is freely available for download at http://github.com/agarbuno/ta2s2_codes

Methodological review of multicriteria optimization techniques: aplications in water resources

Multi-criteria decision analysis (MCDA) is an umbrella approach that has been applied to a wide range of natural resource management situations. This report has two purposes. First, it aims to provide an overview of advancedmulticriteriaapproaches, methods and tools. The review seeks to layout the nature of the models, their inherent strengths and limitations. Analysis of their applicability in supporting real-life decision-making processes is provided with relation to requirements imposed by organizationally decentralized and economically specific spatial and temporal frameworks. Models are categorized based on different classification schemes and are reviewed by describing their general characteristics, approaches, and fundamental properties. A necessity of careful structuring of decision problems is discussed regarding planning, staging and control aspects within broader agricultural context, and in water management in particular. A special emphasis is given to the importance of manipulating decision elements by means ofhierarchingand clustering. The review goes beyond traditionalMCDAtechniques; it describes new modelling approaches. The second purpose is to describe newMCDAparadigms aimed at addressing the inherent complexity of managing water ecosystems, particularly with respect to multiple criteria integrated with biophysical models,multistakeholders, and lack of information. Comments about, and critical analysis of, the limitations of traditional models are made to point out the need for, and propose a call to, a new way of thinking aboutMCDAas they are applied to water and natural resources management planning. These new perspectives do not undermine the value of traditional methods; rather they point to a shift in emphasis from methods for problem solving to methods for problem structuring. Literature review show successfully integrations of watershed management optimization models to efficiently screen a broad range of technical, economic, and policy management options within a watershed system framework and select the optimal combination of management strategies and associated water allocations for designing a sustainable watershed management plan at least cost. Papers show applications in watershed management model that integrates both natural and human elements of a watershed system including the management of ground and surface water sources, water treatment and distribution systems, human demands,wastewatertreatment and collection systems, water reuse facilities,nonpotablewater distribution infrastructure, aquifer storage and recharge facilities, storm water, and land use

A framework for managing global risk factors affecting construction cost performance

Poor cost performance of construction projects has been a major concern for both contractors and clients. The effective management of risk is thus critical to the success of any construction project and the importance of risk management has grown as projects have become more complex and competition has increased. Contractors have traditionally used financial mark-ups to cover the risk associated with construction projects but as competition increases and margins have become tighter they can no longer rely on this strategy and must improve their ability to manage risk. Furthermore, the construction industry has witnessed significant changes particularly in procurement methods with clients allocating greater risks to contractors. Evidence shows that there is a gap between existing risk management techniques and tools, mainly built on normative statistical decision theory, and their practical application by construction contractors. The main reason behind the lack of use is that risk decision making within construction organisations is heavily based upon experience, intuition and judgement and not on mathematical models. This thesis presents a model for managing global risk factors affecting construction cost performance of construction projects. The model has been developed using behavioural decision approach, fuzzy logic technology, and Artificial Intelligence technology. The methodology adopted to conduct the research involved a thorough literature survey on risk management, informal and formal discussions with construction practitioners to assess the extent of the problem, a questionnaire survey to evaluate the importance of global risk factors and, finally, repertory grid interviews aimed at eliciting relevant knowledge. There are several approaches to categorising risks permeating construction projects. This research groups risks into three main categories, namely organisation-specific, global and Acts of God. It focuses on global risk factors because they are ill-defined, less understood by contractors and difficult to model, assess and manage although they have huge impact on cost performance. Generally, contractors, especially in developing countries, have insufficient experience and knowledge to manage them effectively. The research identified the following groups of global risk factors as having significant impact on cost performance: estimator related, project related, fraudulent practices related, competition related, construction related, economy related and political related factors. The model was tested for validity through a panel of validators (experts) and crosssectional cases studies, and the general conclusion was that it could provide valuable assistance in the management of global risk factors since it is effective, efficient, flexible and user-friendly. The findings stress the need to depart from traditional approaches and to explore new directions in order to equip contractors with effective risk management tools

Transitional annealed adaptive slice sampling for Gaussian process hyper-parameter estimation

Surrogate models have become ubiquitous in science and engineering for their capability of emulating expensive computer codes, necessary to model and investigate complex phenomena. Bayesian emulators based on Gaussian processes adequately quantify the uncertainty that results from the cost of the original simulator, and thus the inability to evaluate it on the whole input space. However, it is common in the literature that only a partial Bayesian analysis is carried out, whereby the underlying hyper-parameters are estimated via gradient-free optimization or genetic algorithms, to name a few methods. On the other hand, maximum a posteriori (MAP) estimation could discard important regions of the hyper-parameter space. In this paper, we carry out a more complete Bayesian inference, that combines Slice Sampling with some recently developed sequential Monte Carlo samplers. The resulting algorithm improves the mixing in the sampling through the delayed-rejection nature of Slice Sampling, the inclusion of an annealing scheme akin to Asymptotically Independent Markov Sampling and parallelization via transitional Markov chain Monte Carlo. Examples related to the estimation of Gaussian process hyper-parameters are presented. For the purpose of reproducibility, further development, and use in other applications, the code to generate the examples in this paper is freely available for download at http://github.com/agarbuno/ta2s2_codes