Este trabalho apresenta uma metodologia de otimização topológica visando reduzir o volume de uma estrutura tridimensional sujeita a restrição de tensão. A análise estrutural é feita através do método dos elementos finitos, as tensões são calculadas nos pontos de integração Gaussiana e suavizadas. Para evitar problemas associados a singularidades na tensão é aplicado o método de relaxação de tensão, que penaliza o tensor constitutivo. A norma-p é utilizada para simular a função máximo, que é utilizada como restrição global de tensão. O estimador de erro de Zienkiewicz e Zhu é usado para calcular o erro da tensão, que é considerado durante o cálculo da norma-p, tornando o processo de otimização mais robusto. Para o processo de otimização é utilizada o método de programação linear sequencial, sendo todas as derivadas calculadas analiticamente. É proposto um critério para remoção de elementos de baixa densidade, que se mostrou eficiente contribuindo para gerar estruturas bem definidas e reduzindo significativamente o tempo computacional. O fenômeno de instabilidade de tabuleiro é contornado com o uso de um filtro linear de densidade. Para reduzir o tempo dispendido no cálculo das derivadas e aumentar o desempenho do processo de otimização é proposto um modelo substituto (surrogate model) que é utilizado em iterações internas na programação linear sequencial. O modelo substituto não reduz o tempo de cálculo de cada iteração, entretanto reduziu consideravelmente o número de avaliações da derivada. O algoritmo proposto foi testado otimizando quatro estruturas, e comparado com variações do método e com outros autores quando possível, comprovando a validade da metodologia empregada. / This work presents a methodology for stress-constrained topology optimization, aiming to minimize material volume. Structural analysis is performed by the finite element method, and stress is computed at the elemental Gaussian integration points, and then smoothed over the mesh. In order to avoid the stress singularity phenomenon a constitutive tensor penalization is employed. A normalized version of the p-norm is used as a global stress measure instead of local stress constraint. A finite element error estimator is considered in the stress constraint calculation. In order to solve the optimization process, Sequential Linear Programming is employed, with all derivatives being calculated analiticaly. A criterion is proposed to remove low density elements, contributing for well-defined structures and reducing significantly the computational time. Checkerboard instability is circumvented with a linear density filter. To reduce the computational time and enhance the performance of the code, a surrogate model is used in inner iterations of the Sequential Linear Programming. The present algorithm was evaluated optimizing four structures, and comparing with variations of the methodolgy and results from other authors, when possible, presenting good results and thus verifying the validity of the procedure.

The objective of this study is to develop an accurate surrogate modeling method for construction of the surrogate model to represent the performance measures of the compute-intensive simulation model in reliability-based design optimization (RBDO). In addition, an assessment method for the confidence level of the surrogate model and a conservative surrogate model to account the uncertainty of the prediction on the untested design domain when the number of samples are limited, are developed and integrated into the RBDO process to ensure the confidence of satisfying the probabilistic constraints at the optimal design. The effort involves: (1) developing a new surrogate modeling method that can outperform the existing surrogate modeling methods in terms of accuracy for reliability analysis in RBDO; (2) developing a sampling method that efficiently and effectively inserts samples into the design domain for accurate surrogate modeling; (3) generating a surrogate model to approximate the probabilistic constraint and the sensitivity of the probabilistic constraint with respect to the design variables in most-probable-point-based RBDO; (4) using the sampling method with the surrogate model to approximate the performance function in sampling-based RBDO; (5) generating a conservative surrogate model to conservatively approximate the performance function in sampling-based RBDO and assure the obtained optimum satisfy the probabilistic constraints. In applying RBDO to a large-scale complex engineering application, the surrogate model is commonly used to represent the compute-intensive simulation model of the performance function. However, the accuracy of the surrogate model is still challenging for highly nonlinear and large dimension applications. In this work, a new method, the Dynamic Kriging (DKG) method is proposed to construct the surrogate model accurately. In this DKG method, a generalized pattern search algorithm is used to find the accurate optimum for the correlation parameter, and the optimal mean structure is set using the basis functions that are selected by a genetic algorithm from the candidate basis functions based on a new accuracy criterion. Plus, a sequential sampling strategy based on the confidence interval of the surrogate model from the DKG method, is proposed. By combining the sampling method with the DKG method, the efficiency and accuracy can be rapidly achieved. Using the accurate surrogate model, the most-probable-point (MPP)-based RBDO and the sampling-based RBDO can be carried out. In applying the surrogate models to MPP-based RBDO and sampling-based RBDO, several efficiency strategies, which include: (1) using local window for surrogate modeling; (2) adaptive window size for different design candidates; (3) reusing samples in the local window; (4) using violated constraints for surrogate model accuracy check; (3) adaptive initial point for correlation parameter estimation, are proposed. To assure the accuracy of the surrogate model when the number of samples is limited, and to assure the obtained optimum design can satisfy the probabilistic constraints, a conservative surrogate model, using the weighted Kriging variance, is developed, and implemented for sampling-based RBDO.

Malgré des décennies d’incontestables progrès dans le domaine des sciences informatiques, un certain nombre de problèmes restent difficiles à traiter en raison, soit de leur complexité numérique (problème d’optimisation, …), soit de contraintes spécifiques telle que la nécessité de traitement en temps réel (réalité virtuelle, augmentée, …). Dans ce contexte, il existe des méthodes de réduction de modèle qui permettent de réduire les temps de calcul de simulations multi-champs et/ou multi-échelles complexes. Le processus de réduction de modèle consiste à paramétrer un métamodèle qui requiert moins de ressources pour être évalué que le modèle complexe duquel il a été obtenu, tout en garantissant une certaine précision. Les méthodes actuelles nécessitent, en général, soit une expertise de l’utilisateur, soit un grand nombre de choix arbitraires de sa part. De plus, elles sont bien souvent adaptées à une application spécifique mais difficilement transposable à d’autres domaines. L’objectif de notre approche est donc d’obtenir, s'il n'est pas le meilleur, un bon métamodèle quel que soit le problème considéré. La stratégie développée s’appuie sur l’utilisation des hypersurfaces NURBS et se démarque des approches existantes par l’absence d’hypothèses simplificatrices sur les paramètres de celles-ci. Pour ce faire, une méta heuristique (de type algorithme génétique), capable de traiter des problèmes d’optimisation dont le nombre de variables n’est pas constant, permet de déterminer automatiquement l’ensemble des paramètres de l’hypersurface sans transférer la complexité des choix à l’utilisateur. / Despite undeniable progress achieved in computer sciences over the last decades, some problems remain intractable either by their numerical complexity (optimisation problems, …) or because they are subject to specific constraints such as real-time processing (virtual and augmented reality, …). In this context, metamodeling techniques can minimise the computational effort to realize complex multi-field and/or multi-scale simulations. The metamodeling process consists of setting up a metamodel that needs less resources to be evaluated than the complex one that is extracted from by guaranteeing, meanwhile, a minimal accuracy. Current methods generally require either the user’s expertise or arbitrary choices. Moreover, they are often tailored for a specific application, but they can be hardly transposed to other fields. Thus, even if it is not the best, our approach aims at obtaining a metamodel that remains a good one for whatever problem at hand. The developed strategy relies on NURBS hypersurfaces and stands out from existing ones by avoiding the use of empiric criteria to set its parameters. To do so, a metaheuristic (a genetic algorithm) able to deal with optimisation problems defined over a variable number of optimisation variables sets automatically all the hypersurface parameters so that the complexity is not transferred to the user.

"Inverse design" formulates the design process as an inverse problem; optimal values of a parameterized design space are sought so to best reproduce quantitative outcomes from the forwards dynamics of the design's intended environment. Arguably, two subtasks are necessary to iteratively solve such a design problem; the generation and evaluation of designs. This thesis work documents two experiments leveraging machine learning (ML) to facilitate each subtask. Included first is a review of relevant physics and machine learning theory. Then, analysis on the theoretical foundations of ensemble methods realizes a novel equation describing the effect of Bagging and Random Forests on the expected mean squared error of a base model. Complex models of design evaluation may capture environmental dynamics beyond those that are useful for a design optimization. These constitute unnecessary time and computational costs. The first experiment attempts to avoid these by replacing EGSnrc, a Monte Carlo simulation of coupled electron-photon transport, with an efficient ML "surrogate model". To investigate the benefits of surrogate models, a simulated annealing design optimization is twice conducted to reproduce an arbitrary target design, once using EGSnrc and once using a random forest regressor as a surrogate model. It is found that using the surrogate model produced approximately an 100x speed-up, and converged upon an effective design in fewer iterations. In conclusion, using a surrogate model is faster and (in this case) also more effective per-iteration. The second experiment of this thesis work leveraged machine learning for design generation. As a proof-of-concept design objective, the work seeks to efficiently sample 2D Ising spin model configurations from an optimized design space with a uniform distribution of internal energies. Randomly sampling configurations yields a narrow Gaussian distribution of internal energies. Convolutional neural networks (CNN) trained with NeuroEvolution, a mutation-only genetic algorithm, were used to statistically shape the design space. Networks contribute to sampling by processing random inputs, their outputs are then regularized into acceptable configurations. Samples produced with CNNs had more uniform distribution of internal energies, and ranged across the entire space of possible values. In combination with conventional sampling methods, these CNNs can facilitate the sampling of configurations with uniformly distributed internal energies.

This thesis presents a comparative analysis of surrogate models for the dissolution of spent nuclear fuel, with a focus on the use of deep learning techniques. The study explores the accuracy and efficiency of different machine learning methods in predicting the dissolution behavior of nuclear waste, and compares them to traditional modeling approaches. The results show that deep learning models can achieve high accuracy in predicting the dissolution rate, while also being computationally efficient. The study also discusses the potential applications of surrogate modeling in the field of nuclear waste management, including the optimization of waste disposal strategies and the design of more effective containment systems. Overall, this research highlights the importance of surrogate modeling in improving our understanding of nuclear waste behavior and developing more sustainable waste management practices.

This research is a proof-of-concept study to develop a surrogate model, using deep learning (DL), to predict solution error for a given model with a given mesh. For this research, we have taken the von Mises stress contours and have predicted two different types of error indicators contours, namely (i) von Mises error indicator (MISESERI), and (ii) energy density error indicator (ENDENERI). Error indicators are designed to identify the solution domain areas where the gradient has not been properly captured. It uses the spatial gradient distribution of the existing solution for a given mesh to estimate the error. Due to poor meshing and nature of the finite element method, these error indicators are leveraged to study and reduce errors in the finite element solution using an adaptive remeshing scheme. Adaptive re-meshing is an iterative and computationally expensive process to reduce the error computed during the post-processing step. To overcome this limitation we propose an approach to replace it using data-driven techniques. We have introduced an image processing-based surrogate model designed to solve an image-to-image regression problem using convolutional neural networks (CNN) that takes a 256 × 256 colored image of von mises stress contour and outputs the required error indicator. To train this model with good generalization performance we have developed four different geometries for each of the three case studies: (i) quarter plate with a hole, (b) simply supported plate with multiple holes, and (c) simply supported stiffened plate. The entire research is implemented in a three phase approach, phase I involves the design and development of a CNN to perform training on stress contour images with their corresponding von Mises stress values volume-averaged over the entire domain. Phase II involves developing a surrogate model to perform image-to-image regression and the final phase III involves extending the capabilities of phase II and making the surrogate model more generalized and robust. The final surrogate model used to train the global dataset of 12,000 images consists of three auto encoders, one encoder-decoder assembly, and two multi-output regression neural networks. With the error of less than 1% in the neural network training shows good memorization and generalization performance. Our final surrogate model takes 15.5 hours to train and less than a minute to predict the error indicators on testing datasets. Thus, this present study can be considered a good first step toward developing an adaptive remeshing scheme using deep neural networks. / Master of Science / This research is a proof-of-concept study to develop an image processing-based neural network (NN) model to solve an image-to-image regression problem. In finite element analysis (FEA), due to poor meshing and nature of the finite element method, these error indicators are used to study and reduce errors. For this research, we have predicted two different types of error indicator contours by using stress images as inputs to the NN model. In popular FEA packages, adaptive remeshing scheme is used to optimize mesh quality by iteratively computing error indicators making the process computationally expensive. To overcome this limitation we propose an approach to replace it using convolutional neural networks (CNN). Such neural networks are particularly used for image based data. To train our CNN model with good generalization performance we have developed four different geometries with varying load cases. The entire research is implemented in a three phase approach, phase I involves the design and development of a CNN model to perform initial level training on small image size. Phase II involves developing an assembled neural network to perform image-to-image regression and the final phase III involves extending the capabilities of phase II for more generalized and robust results. With the error of less than 1% in the neural network training shows good memorization and generalization performance. Our final surrogate model takes 15.5 hours to train and less than a minute to predict the error indicators on testing datasets. Thus, this present study can be considered a good first step toward developing an adaptive remeshing scheme using deep neural networks.

Simulationen elektronischer Strukturen ermöglichen die Bestimmung grundlegender Eigenschaften von Materialien ohne jegliche Experimente. Sie zählen deshalb zu den Standardwerkzeugen, mit denen Fortschritte in materialwissenschaftlichen und chemischen Anwendungen vorangetrieben werden. In den letzten Jahrzehnten hat sich die Dichtefunktionaltheorie (DFT) aufgrund ihrer ausgezeichneten Balance zwischen Genauigkeit und Rechenkosten als die beliebteste Simulationstechnik für elektronische Strukturen etabliert. Jedoch verlangen drängende gesellschaftliche und technologische Herausforderungen nach Lösungen für immer komplexere wissenschaftliche Fragestellungen, sodass selbst die effizientesten DFT-Programme nicht mehr in der Lage sind, Antworten in angemessener Zeit und mit den verfügbaren Rechenressourcen zu liefern. Daher wächst das Interesse an Ansätzen des maschinellen Lernens (ML), die darauf abzielen, Modelle bereitzustellen, die die Vorhersagekraft von DFT-Rechnungen zu vernachlässigbaren Kosten replizieren. In dieser Arbeit wird gezeigt, dass solche ML-DFT Ansätze bisher nicht in der Lage sind, das Vorhersagen der elektronischen Struktur von Materialien auf DFT-Niveau vollständig abzubilden. Davon ausgehend wird in dieser Arbeit ein neuer Ansatz für ML-DFT Modelle vorgestellt. Es wird ein umfassendes Framework für das Training von ML-DFT-Modellen auf Grundlage einer lokalen Darstellung der elektronischen Struktur entwickelt, welcher auch Details wie Strategien zur Datengeneration und Hyperparameteroptimierung beinhaltet. Es werden Ergebnisse vorgestellt, die zeigen, dass mit diesem Framework trainierte Modelle die breite Palette der Vorhersagefähigkeit sowie Genauigkeit von DFT-Simulationen zu drastisch reduzierten Kosten replizieren. Weiterhin wird die allgemeine Nützlichkeit dieses Ansatzes demonstriert, indem Modelle über Längenskalen, Phasengrenzen und Temperaturbereiche hinweg angewendet werden.:List of Tables 10 List of Figures 12 Mathematical notation and abbreviations 14 1 Introduction 19 2 Background 23 2.1 Density Functional Theory 23 2.2 Sampling of Observables 35 2.3 Machine Learning and Neural Networks 37 2.4 Hyperparameter Optimization 46 2.5 Density Functional Theory Machine Learning Models 50 3 Scalable Density Functional Theory Machine Learning Models 59 3.1 General Framework 59 3.2 Descriptors 67 3.3 Data Generation 69 3.4 Verification of accuracy 78 3.5 Determination of Hyperparameters 87 4 Transferability and Scalability of Models 99 4.1 Large Length Scales 100 4.2 Phase Boundaries 108 4.3 Temperature Ranges 117 5 Summary and Outlook 131 Appendices 136 A Computational Details of the Materials Learning Algorithms framework 137 B Data Sets, Models, and Hyperparameter Tuning 145 Bibliography 161 / Electronic structure simulations allow researchers to compute fundamental properties of materials without the need for experimentation. As such, they routinely aid in propelling scientific advancements across materials science and chemical applications. Over the past decades, density functional theory (DFT) has emerged as the most popular technique for electronic structure simulations, due to its excellent balance between accuracy and computational cost. Yet, pressing societal and technological questions demand solutions for problems of ever-increasing complexity. Even the most efficient DFT implementations are no longer capable of providing answers in an adequate amount of time and with available computational resources. Thus, there is a growing interest in machine learning (ML) based approaches within the electronic structure community, aimed at providing models that replicate the predictive power of DFT at negligible cost. Within this work it will be shown that such ML-DFT approaches, up until now, do not succeed in fully encapsulating the level of electronic structure predictions DFT provides. Based on this assessment, a novel approach to ML-DFT models is presented within this thesis. An exhaustive framework for training ML-DFT models based on a local representation of the electronic structure is developed, including minute treatment of technical issues such as data generation techniques and hyperparameter optimization strategies. Models found via this framework recover the wide array of predictive capabilities of DFT simulations at drastically reduced cost, while retaining DFT levels of accuracy. It is further demonstrated how such models can be used across differently sized atomic systems, phase boundaries and temperature ranges, underlining the general usefulness of this approach.:List of Tables 10 List of Figures 12 Mathematical notation and abbreviations 14 1 Introduction 19 2 Background 23 2.1 Density Functional Theory 23 2.2 Sampling of Observables 35 2.3 Machine Learning and Neural Networks 37 2.4 Hyperparameter Optimization 46 2.5 Density Functional Theory Machine Learning Models 50 3 Scalable Density Functional Theory Machine Learning Models 59 3.1 General Framework 59 3.2 Descriptors 67 3.3 Data Generation 69 3.4 Verification of accuracy 78 3.5 Determination of Hyperparameters 87 4 Transferability and Scalability of Models 99 4.1 Large Length Scales 100 4.2 Phase Boundaries 108 4.3 Temperature Ranges 117 5 Summary and Outlook 131 Appendices 136 A Computational Details of the Materials Learning Algorithms framework 137 B Data Sets, Models, and Hyperparameter Tuning 145 Bibliography 161

With the combination of Reinforcement Learning (RL) and Artificial Neural Networks (ANNs), Deep Reinforcement Learning (DRL) agents are shifted towards being non-interpretable black-box models. Developers of DRL agents, however, could benefit from enhanced interpretability of the agents’ behavior, especially during the training process. Improved interpretability could enable developers to make informed adaptations, leading to better overall performance. The explainability methods Partial Dependence Plot (PDP), Accumulated Local Effects (ALE) and SHapley Additive exPlanations (SHAP) were considered to provide insights into how an agent’s behavior evolves during training. Additionally, a decision tree as a surrogate model was considered to enhance the interpretability of a trained agent. In a case study, the methods were tested on a Deep Deterministic Policy Gradient (DDPG) agent that was trained in an Obstacle Avoidance (OA) scenario. PDP, ALE and SHAP were evaluated towards their ability to provide explanations as well as the feasibility of their application in terms of computational overhead. The decision tree was evaluated towards its ability to approximate the agent’s policy as a post-hoc method. Results demonstrated that PDP, ALE and SHAP were able to provide valuable explanations during the training. Each method contributed additional information with their individual advantages. However, the decision tree failed to approximate the agent’s actions effectively to be used as a surrogate model.:List of Figures List of Tables List of Abbreviations 1 Introduction 2 Foundations 2.1 Machine Learning 2.1.1 Deep Learning 2.2 Reinforcement Learning 2.2.1 Markov Decision Process 2.2.2 Limitations of Optimal Solutions 2.2.3 Deep Reinforcement Learning 2.3 Explainability 2.3.1 Obstacles for Explainability Methods 3 Applied Explainability Methods 3.1 Real-Time Methods 3.1.1 Partial Dependence Plot 3.1.1.1 Incremental Partial Dependence Plots for Dynamic Modeling Scenarios 3.1.1.2 PDP-based Feature Importance 3.1.2 Accumulated Local Effects 3.1.3 SHapley Additive exPlanations 3.2 Post-Hoc Method: Global Surrogate Model 4 Case Study: Obstacle Avoidance 4.1 Environment Representation 4.2 Agent 4.3 Application Settings 5 Results 5.1 Problems of the Incremental Partial Dependence Plot 5.2 Real-Time Methods 5.2.1 Feature Importance 5.2.2 Computational Overhead 5.3 Global Surrogate Model 6 Discussion 7 Conclusion Bibliography Appendix A Incremental Partial Dependence Results

Surrogate-model-based optimization is widely used to solve black-box optimization problems if the evaluation of a target system is expensive. However, when the optimization budget is limited to a single or several evaluations, surrogate-model-based optimization may not perform well due to the lack of knowledge about the search space. In this case, transfer learning helps to get a good optimization result due to the usage of experience from the previous optimization runs. And if the budget is not strictly limited, transfer learning is capable of improving the final results of black-box optimization. The recent work in surrogate-model-based optimization showed that using multiple surrogates (i.e., applying multi-surrogate-model optimization) can be extremely efficient in complex search spaces. The main assumption of this thesis suggests that transfer learning can further improve the quality of multi-surrogate-model optimization. However, to the best of our knowledge, there exist no approaches to transfer learning in the multi-surrogate-model context yet. In this thesis, we propose an approach to transfer learning for multi-surrogate-model optimization. It encompasses an improved method of defining the expediency of knowledge transfer, adapted multi-surrogate-model recommendation, multi-task learning parameter tuning, and few-shot learning techniques. We evaluated the proposed approach with a set of algorithm selection and parameter setting problems, comprising mathematical functions optimization and the traveling salesman problem, as well as random forest hyperparameter tuning over OpenML datasets. The evaluation shows that the proposed approach helps to improve the quality delivered by multi-surrogate-model optimization and ensures getting good optimization results even under a strictly limited budget.:1 Introduction 1.1 Motivation 1.2 Research objective 1.3 Solution overview 1.4 Thesis structure 2 Background 2.1 Optimization problems 2.2 From single- to multi-surrogate-model optimization 2.2.1 Classical surrogate-model-based optimization 2.2.2 The purpose of multi-surrogate-model optimization 2.2.3 BRISE 2.5.0: Multi-surrogate-model-based software product line for parameter tuning 2.3 Transfer learning 2.3.1 Definition and purpose of transfer learning 2.4 Summary of the Background 3 Related work 3.1 Questions to transfer learning 3.2 When to transfer: Existing approaches to determining the expediency of knowledge transfer 3.2.1 Meta-features-based approaches 3.2.2 Surrogate-model-based similarity 3.2.3 Relative landmarks-based approaches 3.2.4 Sampling landmarks-based approaches 3.2.5 Similarity threshold problem 3.3 What to transfer: Existing approaches to knowledge transfer 3.3.1 Ensemble learning 3.3.2 Search space pruning 3.3.3 Multi-task learning 3.3.4 Surrogate model recommendation 3.3.5 Few-shot learning 3.3.6 Other approaches to transferring knowledge 3.4 How to transfer (discussion): Peculiarities and required design decisions for the TL implementation in multi-surrogate-model setup 3.4.1 Peculiarities of model recommendation in multi-surrogate-model setup 3.4.2 Required design decisions in multi-task learning 3.4.3 Few-shot learning problem 3.5 Summary of the related work analysis 4 Transfer learning for multi-surrogate-model optimization 4.1 Expediency of knowledge transfer 4.1.1 Experiments’ similarity definition as a variability point 4.1.2 Clustering to filter the most suitable experiments 4.2 Dynamic model recommendation in multi-surrogate-model setup 4.2.1 Variable recommendation granularity 4.2.2 Model recommendation by time and performance criteria 4.3 Multi-task learning 4.4 Implementation of the proposed concept 4.5 Conclusion of the proposed concept 5 Evaluation 5.1 Benchmark suite 5.1.1 APSP for the meta-heuristics 5.1.2 Hyperparameter optimization of the Random Forest algorithm 5.2 Environment setup 5.3 Evaluation plan 5.4 Baseline evaluation 5.5 Meta-tuning for a multi-task learning approach 5.5.1 Revealing the dependencies between the parameters of multi-task learning and its performance 5.5.2 Multi-task learning performance with the best found parameters 5.6 Expediency determination approach 5.6.1 Expediency determination as a variability point 5.6.2 Flexible number of the most similar experiments with the help of clustering 5.6.3 Influence of the number of initial samples on the quality of expediency determination 5.7 Multi-surrogate-model recommendation 5.8 Few-shot learning 5.8.1 Transfer of the built surrogate models’ combination 5.8.2 Transfer of the best configuration 5.8.3 Transfer from different experiment instances 5.9 Summary of the evaluation results 6 Conclusion and Future work

The performance of the Integrated Urban Wastewater Systems (IUWS) including: sewer system, WWTP and river, in both operational control and design, under unavoidable future climate change and urbanisation is a concern for water engineers which still needs to be improved. Additionally, with regard to the recent attention around the world to the environment, the quality of water, as the main component of that, has received significant attention as it can have impacts on health of human life, aquatic life and so on. Hence, the necessity of improving systems performance under the future changes to maintain the quality of water is observed. The research presented in this thesis describes the development of risk-based and non-risk-based models to improve the operational control and design of the IUWS under future climate change and urbanisation aiming to maintain the quality of water in recipients. In this thesis, impacts of climate change and urbanisation on the IUWS performance in terms of the receiving water quality was investigated. In the line with this, different indicators of climate change and urbanisation were selected for evaluation. Also the performance of the IUWS under future climate change and urbanisation was improved by development of a novel non-risk-based operational control and design models aiming to maintain the quality of water in the river to meet the water quality standards in the recipient. This is initiated by applying a scenario-based approach to describe the possible features of future climate change and /or urbanisation. Additionally the performance of the IUWS under future climate change and urbanisation was improved by development of a novel risk-based operational control and design models to reduce the risk of water quality failures to maintain the health of aquatic life. This is initiated by considering the uncertainties involved with the urbanisation parameters considered. The risk concept is applied to estimate the risk of water quality breaches for the aquatic life. Also due to the complexity and time-demanding nature of the IUWS simulation models (which are called about the optimisation process), there is the concern about excessive running times in this study. The novel “MOGA-ANNβ” algorithm was developed for the optimisation process throughout the thesis to speed it up while preserving the accuracy. The meta-model developed was tested and its performance was evaluated. In this study, the results obtained from the impact analysis of the future climate change and urbanisation (on the performance of the IUWS) showed that the future conditions have potential to influence the performance of the IUWS in both quality and quantity of water. In line with this, selecting proper future conditions’ parameters is important for the system impact analysis. Also the observations demonstrated that the system improvement is required under future conditions. In line with this, the results showed that both risk-based and non-risk-based operational control optimisation of the IUWS in isolation is not good enough to cope with the future conditions and therefore the IUWS design optimisation was carried out to improve the system performance. The riskbased design improvement of the IUWS in this study showed a better potential than the non-risk-based design improvement to meet all the water quality criteria considered in this study.