Multi-objective optimisation: algorithms and application to computer-aided molecular and process design

Computer-Aided Molecular Design (CAMD) has been put forward as a powerful and systematic technique that can accelerate the identification of new candidate molecules. Given the benefits of CAMD, the concept has been extended to integrated molecular and process design, usually referred to as Computer-Aided Molecular and Process Design (CAMPD). In CAMPD approaches, not only is the interdependence between the properties of the molecules and the process performance captured, but it is also possible to assess the optimal overall performance of a given fluid using an objective function that may be based on process economics, energy efficiency, or environmental criteria. Despite the significant advances made in the field of CAM(P)D, there are remaining challenges in handling the complexities arising from the large mixed-integer nonlinear structure-property and process models and the presence of conflicting performance criteria that cannot be easily merged into a single metric. Many of the algorithms proposed to date, however, resort to single-objective decomposition-based approaches. To overcome these challenges, a novel CAMPD optimisation framework is proposed, in the first part of thesis, in the context of identifying optimal amine solvents for carbon dioxide (CO2) chemical absorption. This requires development and validation of a model that enables the prediction of process performance metrics for a wide range of solvents for which no experimental data exist. An equilibrium-stage model that incorporates the SAFT-γ Mie group contribution approach is proposed to provide an appropriate balance between accuracy and predictive capability with varying molecular design spaces. In order to facilitate the convergence behaviour of the process-molecular model, a tailored initialisation strategy is established based on the inside-out algorithm. Novel feasibility tests that are capable of recognising infeasible regions of molecular and process domains are developed and incorporated into an outer-approximation framework to increase solution robustness. The efficiency of the proposed algorithm is demonstrated by applying it to the design of CO2 chemical absorption processes. The algorithm is found to converge successfully in all 150 runs carried out. To derive greater insights into the interplay between solvent and process performance, it is desirable to consider multiple objectives. In the second part of the thesis, we thus explore the relative performance of five multi-objective optimisations (MOO) solution techniques, modified from the literature to address nonconvex MINLPs, on CAM(P)D problems to gain a better understanding of the performance of different algorithms in identifying the Pareto front efficiently. The combination of the sandwich algorithm with a multi-level single-linkage algorithm to solve nonconvex subproblems is found to perform best on average. Next, a robust algorithm for bi-objective optimisation (BOO), the SDNBI algorithm, is designed to address the theoretical and numerical challenges associated with the solution of general nonconvex and discrete BOO problems. The main improvements in the development of the algorithm are focused on the effective exploration of the nonconvex regions of the Pareto front and the early identification of regions where no additional Pareto solutions exist. The performance of the algorithm is compared to that of the sandwich algorithm and the modified normal boundary intersection method (mNBI) over a set of literature benchmark problems and molecular design problems. The SDNBI found to provide the most evenly distributed approximation of the Pareto front as well as useful information on regions of the objective space that do not contain a nondominated point. The advances in this thesis can accelerate the discovery of novel solvents for CO2 capture that can achieve improved process performance. More broadly, the modelling and algorithmic development presented extend the applicability of CAMPD and MOO based CAMD/CAMPD to a wider range of applications.Open Acces

International Conference on Continuous Optimization (ICCOPT) 2019 Conference Book

The Sixth International Conference on Continuous Optimization took place on the campus of the Technical University of Berlin, August 3-8, 2019. The ICCOPT is a flagship conference of the Mathematical Optimization Society (MOS), organized every three years. ICCOPT 2019 was hosted by the Weierstrass Institute for Applied Analysis and Stochastics (WIAS) Berlin. It included a Summer School and a Conference with a series of plenary and semi-plenary talks, organized and contributed sessions, and poster sessions. This book comprises the full conference program. It contains, in particular, the scientific program in survey style as well as with all details, and information on the social program, the venue, special meetings, and more

Application of general semi-infinite Programming to Lapidary Cutting Problems

We consider a volume maximization problem arising in gemstone cutting industry. The problem is formulated as a general semi-infinite program (GSIP) and solved using an interiorpoint method developed by Stein. It is shown, that the convexity assumption needed for the convergence of the algorithm can be satisfied by appropriate modelling. Clustering techniques are used to reduce the number of container constraints, which is necessary to make the subproblems practically tractable. An iterative process consisting of GSIP optimization and adaptive refinement steps is then employed to obtain an optimal solution which is also feasible for the original problem. Some numerical results based on realworld data are also presented

Application of nonsmooth optimisation to data analysis

The research presented in this thesis is two-fold: on the one hand, major data mining problems are reformulated as mathematical programming problems. These problems should be carefully designed, since from their formulation depends the efficiency, perhaps the existence, of the solvers. On the other hand, optimisation methods are adapted to solve these problems, most of which are nonsmooth and nonconvex. This part is delicate, as the solution is often required to be good and obtained fast. Numerical experiments on real-world datasets are presented and analysed.Doctor of Philosoph

Mine evaluation optimisation

The definition of a mineral resource during exploration is a fundamental part of lease evaluation, which establishes the fair market value of the entire asset being explored in the open market. Since exact prediction of grades between sampled points is not currently possible by conventional methods, an exact agreement between predicted and actual grades will nearly always contain some error. These errors affect the evaluation of resources so impacting on characterisation of risks, financial projections and decisions about whether it is necessary to carry on with the further phases or not. The knowledge about minerals below the surface, even when it is based upon extensive geophysical analysis and drilling, is often too fragmentary to indicate with assurance where to drill, how deep to drill and what can be expected. Thus, the exploration team knows only the density of the rock and the grade along the core. The purpose of this study is to improve the process of resource evaluation in the exploration stage by increasing prediction accuracy and making an alternative assessment about the spatial characteristics of gold mineralisation. There is significant industrial interest in finding alternatives which may speed up the drilling phase, identify anomalies, worthwhile targets and help in establishing fair market value. Recent developments in nonconvex optimisation and high-dimensional statistics have led to the idea that some engineering problems such as predicting gold variability at the exploration stage can be solved with the application of clusterwise linear and penalised maximum likelihood regression techniques. This thesis attempts to solve the distribution of the mineralisation in the underlying geology using clusterwise linear regression and convex Least Absolute Shrinkage and Selection Operator (LASSO) techniques. The two presented optimisation techniques compute predictive solutions within a domain using physical data provided directly from drillholes. The decision-support techniques attempt a useful compromise between the traditional and recently introduced methods in optimisation and regression analysis that are developed to improve exploration targeting and to predict the gold occurrences at previously unsampled locations.Doctor of Philosoph

Optimal Portfolio Management for Engineering Problems Using Nonconvex Cardinality Constraint: A Computing Perspective

The problem of portfolio management relates to the selection of optimal stocks, which results in a maximum return to the investor while minimizing the loss. Traditional approaches usually model the portfolio selection as a convex optimization problem and require the calculation of gradient. Note that gradient-based methods can stuck at local optimum for complex problems and the simplification of portfolio optimization to convex, and further solved using gradient-based methods, is at a high cost of solution accuracy. In this paper, we formulate a nonconvex model for the portfolio selection problem, which considers the transaction cost and cardinality constraint, thus better reflecting the decisive factor affecting the selection of portfolio in the real-world. Additionally, constraints are put into the objective function as penalty terms to enforce the restriction. Note that this reformulated problem cannot be readily solved by traditional methods based on gradient search due to its nonconvexity. Then, we apply the Beetle Antennae Search (BAS), a nature-inspired metaheuristic optimization algorithm capable of efficient global optimization, to solve the problem. We used a large real-world dataset containing historical stock prices to demonstrate the efficiency of the proposed algorithm in practical scenarios. Extensive experimental results are presented to further demonstrate the efficacy and scalability of the BAS algorithm. The comparative results are also performed using Particle Swarm Optimizer (PSO), Genetic Algorithm (GA), Pattern Search (PS), and gradient-based fmincon (interior-point search) as benchmarks. The comparison results show that the BAS algorithm is six times faster in the worst case (25 times in the best case) as compared to the rival algorithms while achieving the same level of performance

On multiobjective optimization from the nonsmooth perspective

Practical applications usually have multiobjective nature rather than having only one objective to optimize. A multiobjective problem cannot be solved with a single-objective solver as such. On the other hand, optimization of only one objective may lead to an arbitrary bad solutions with respect to other objectives. Therefore, special techniques for multiobjective optimization are vital. In addition to multiobjective nature, many real-life problems have nonsmooth (i.e. not continuously differentiable) structure. Unfortunately, many smooth (i.e. continuously differentiable) methods adopt gradient-based information which cannot be used for nonsmooth problems. Since both of these characteristics are relevant for applications, we focus here on nonsmooth multiobjective optimization. As a research topic, nonsmooth multiobjective optimization has gained only limited attraction while the fields of nonsmooth single-objective and smooth multiobjective optimization distinctively have attained greater interest. This dissertation covers parts of nonsmooth multiobjective optimization in terms of theory, methodology and application. Bundle methods are widely considered as effective and reliable solvers for single-objective nonsmooth optimization. Therefore, we investigate the use of the bundle idea in the multiobjective framework with three different methods. The first one generalizes the single-objective proximal bundle method for the nonconvex multiobjective constrained problem. The second method adopts the ideas from the classical steepest descent method into the convex unconstrained multiobjective case. The third method is designed for multiobjective problems with constraints where both the objectives and constraints can be represented as a difference of convex (DC) functions. Beside the bundle idea, all three methods are descent, meaning that they produce better values for each objective at each iteration. Furthermore, all of them utilize the improvement function either directly or indirectly. A notable fact is that none of these methods use scalarization in the traditional sense. With the scalarization we refer to the techniques transforming a multiobjective problem into the single-objective one. As the scalarization plays an important role in multiobjective optimization, we present one special family of achievement scalarizing functions as a representative of this category. In general, the achievement scalarizing functions suit well in the interactive framework. Thus, we propose the interactive method using our special family of achievement scalarizing functions. In addition, this method utilizes the above mentioned descent methods as tools to illustrate the range of optimal solutions. Finally, this interactive method is used to solve the practical case studies of the scheduling the final disposal of the spent nuclear fuel in Finland.Käytännön optimointisovellukset ovat usein luonteeltaan ennemmin moni- kuin yksitavoitteisia. Erityisesti monitavoitteisille tehtäville suunnitellut menetelmät ovat tarpeen, sillä monitavoitteista optimointitehtävää ei sellaisenaan pysty ratkaisemaan yksitavoitteisilla menetelmillä eikä vain yhden tavoitteen optimointi välttämättä tuota mielekästä ratkaisua muiden tavoitteiden suhteen. Monitavoitteisuuden lisäksi useat käytännön tehtävät ovat myös epäsileitä siten, etteivät niissä esiintyvät kohde- ja rajoitefunktiot välttämättä ole kaikkialla jatkuvasti differentioituvia. Kuitenkin monet optimointimenetelmät hyödyntävät gradienttiin pohjautuvaa tietoa, jota ei epäsileille funktioille ole saatavissa. Näiden molempien ominaisuuksien ollessa keskeisiä sovelluksia ajatellen, keskitytään tässä työssä epäsileään monitavoiteoptimointiin. Tutkimusalana epäsileä monitavoiteoptimointi on saanut vain vähän huomiota osakseen, vaikka sekä sileä monitavoiteoptimointi että yksitavoitteinen epäsileä optimointi erikseen ovat aktiivisia tutkimusaloja. Tässä työssä epäsileää monitavoiteoptimointia on käsitelty niin teorian, menetelmien kuin käytännön sovelluksien kannalta. Kimppumenetelmiä pidetään yleisesti tehokkaina ja luotettavina menetelminä epäsileän optimointitehtävän ratkaisemiseen ja siksi tätä ajatusta hyödynnetään myös tässä väitöskirjassa kolmessa eri menetelmässä. Ensimmäinen näistä yleistää yksitavoitteisen proksimaalisen kimppumenetelmän epäkonveksille monitavoitteiselle rajoitteiselle tehtävälle sopivaksi. Toinen menetelmä hyödyntää klassisen nopeimman laskeutumisen menetelmän ideaa konveksille rajoitteettomalle tehtävälle. Kolmas menetelmä on suunniteltu erityisesti monitavoitteisille rajoitteisille tehtäville, joiden kohde- ja rajoitefunktiot voidaan ilmaista kahden konveksin funktion erotuksena. Kimppuajatuksen lisäksi kaikki kolme menetelmää ovat laskevia eli ne tuottavat joka kierroksella paremman arvon jokaiselle tavoitteelle. Yhteistä on myös se, että nämä kaikki hyödyntävät parannusfunktiota joko suoraan sellaisenaan tai epäsuorasti. Huomattavaa on, ettei yksikään näistä menetelmistä hyödynnä skalarisointia perinteisessä merkityksessään. Skalarisoinnilla viitataan menetelmiin, joissa usean tavoitteen tehtävä on muutettu sopivaksi yksitavoitteiseksi tehtäväksi. Monitavoiteoptimointimenetelmien joukossa skalarisoinnilla on vankka jalansija. Esimerkkinä skalarisoinnista tässä työssä esitellään yksi saavuttavien skalarisointifunktioiden perhe. Yleisesti saavuttavat skalarisointifunktiot soveltuvat hyvin interaktiivisten menetelmien rakennuspalikoiksi. Täten kuvaillaan myös esiteltyä skalarisointifunktioiden perhettä hyödyntävä interaktiivinen menetelmä, joka lisäksi hyödyntää laskevia menetelmiä optimaalisten ratkaisujen havainnollistamisen apuna. Lopuksi tätä interaktiivista menetelmää käytetään aikatauluttamaan käytetyn ydinpolttoaineen loppusijoitusta Suomessa