A multi-objective approach for the segmentation issue

Special Issue: Multi-objective metaheuristics for multi-disciplinary engineering applicationsThis work presents and formalizes an explicit multi-objective evolutionary approach for the segmentation issue according to Piecewise Linear Representation, which consists in the approximation of a given digital curve by a set of linear models minimizing the representation error and the number of such models required. Available techniques are focused on the minimization of the quality of the obtained approximation, being the cost of that approximation considered, in general, only for certain comparison purposes. The multi-objective nature of the problem is analysed and its treatment in available works reviewed, presenting an a posteriori approach based on an evolutionary algorithm. Three representative curves are included in the data set, comparing the proposed technique to nine different techniques. The performance of the presented approach is tested according to single and multiobjective perspectives. The statistical tests carried out show that the experimental results are, in general, significantly better than available approaches from both perspectives.This work was supported in part by Projects CICYT TIN2008-06742-C02-02/TSI, CICYT TEC2008-06732-C02-02/TEC, CAM CONTEXTS (S2009/TIC-1485) and DPS2008-07029-C02-02.Publicad

Peeking beyond peaks:Challenges and research potentials of continuous multimodal multi-objective optimization

Multi-objective (MO) optimization, i.e., the simultaneous optimization of multiple conflicting objectives, is gaining more and more attention in various research areas, such as evolutionary computation, machine learning (e.g., (hyper-)parameter optimization), or logistics (e.g., vehicle routing). Many works in this domain mention the structural problem property of multimodality as a challenge from two classical perspectives: (1) finding all globally optimal solution sets, and (2) avoiding to get trapped in local optima. Interestingly, these streams seem to transfer many traditional concepts of single-objective (SO) optimization into claims, assumptions, or even terminology regarding the MO domain, but mostly neglect the understanding of the structural properties as well as the algorithmic search behavior on a problem's landscape. However, some recent works counteract this trend, by investigating the fundamentals and characteristics of MO problems using new visualization techniques and gaining surprising insights. Using these visual insights, this work proposes a step towards a unified terminology to capture multimodality and locality in a broader way than it is usually done. This enables us to investigate current research activities in multimodal continuous MO optimization and to highlight new implications and promising research directions for the design of benchmark suites, the discovery of MO landscape features, the development of new MO (or even SO) optimization algorithms, and performance indicators. For all these topics, we provide a review of ideas and methods but also an outlook on future challenges, research potential and perspectives that result from recent developments.</p

Protein-Ligand Binding Affinity Directed Multi-Objective Drug Design Based on Fragment Representation Methods

Drug discovery is a challenging process with a vast molecular space to be explored and numerous pharmacological properties to be appropriately considered. Among various drug design protocols, fragment-based drug design is an effective way of constraining the search space and better utilizing biologically active compounds. Motivated by fragment-based drug search for a given protein target and the emergence of artificial intelligence (AI) approaches in this field, this work advances the field of in silico drug design by (1) integrating a graph fragmentation-based deep generative model with a deep evolutionary learning process for large-scale multi-objective molecular optimization, and (2) applying protein-ligand binding affinity scores together with other desired physicochemical properties as objectives. Our experiments show that the proposed method can generate novel molecules with improved property values and binding affinities

Discovering Representations for Black-box Optimization

The encoding of solutions in black-box optimization is a delicate, handcrafted balance between expressiveness and domain knowledge -- between exploring a wide variety of solutions, and ensuring that those solutions are useful. Our main insight is that this process can be automated by generating a dataset of high-performing solutions with a quality diversity algorithm (here, MAP-Elites), then learning a representation with a generative model (here, a Variational Autoencoder) from that dataset. Our second insight is that this representation can be used to scale quality diversity optimization to higher dimensions -- but only if we carefully mix solutions generated with the learned representation and those generated with traditional variation operators. We demonstrate these capabilities by learning an low-dimensional encoding for the inverse kinematics of a thousand joint planar arm. The results show that learned representations make it possible to solve high-dimensional problems with orders of magnitude fewer evaluations than the standard MAP-Elites, and that, once solved, the produced encoding can be used for rapid optimization of novel, but similar, tasks. The presented techniques not only scale up quality diversity algorithms to high dimensions, but show that black-box optimization encodings can be automatically learned, rather than hand designed.Comment: Presented at GECCO 2020 -- v2 (Previous title 'Automating Representation Discovery with MAP-Elites'

Advances and applications in high-dimensional heuristic optimization

“Applicable to most real-world decision scenarios, multiobjective optimization is an area of multicriteria decision-making that seeks to simultaneously optimize two or more conflicting objectives. In contrast to single-objective scenarios, nontrivial multiobjective optimization problems are characterized by a set of Pareto optimal solutions wherein no solution unanimously optimizes all objectives. Evolutionary algorithms have emerged as a standard approach to determine a set of these Pareto optimal solutions, from which a decision-maker can select a vetted alternative. While easy to implement and having demonstrated great efficacy, these evolutionary approaches have been criticized for their runtime complexity when dealing with many alternatives or a high number of objectives, effectively limiting the range of scenarios to which they may be applied. This research introduces mechanisms to improve the runtime complexity of many multiobjective evolutionary algorithms, achieving state-of-the-art performance, as compared to many prominent methods from the literature. Further, the investigations here presented demonstrate the capability of multiobjective evolutionary algorithms in a complex, large-scale optimization scenario. Showcasing the approach’s ability to intelligently generate well-performing solutions to a meaningful optimization problem. These investigations advance the concept of multiobjective evolutionary algorithms by addressing a key limitation and demonstrating their efficacy in a challenging real-world scenario. Through enhanced computational efficiency and exhibited specialized application, the utility of this powerful heuristic strategy is made more robust and evident”--Abstract, page iv

A Multi-objective Genetic Algorithm for Peptide Optimization

The peptide-based drug design process requires the identification of a wide range of candidate molecules with specific biological, chemical and physical properties. The laboratory analysis in terms of in vitro methods for the discovery of several physiochemical properties of theoretical candidate molecules is time- and cost-intensive. Hence, in silico methods are required for this purpose. Metaheuristics like evolutionary algorithms are considered to be adequate in silico methods providing good approximate solutions to the underlying multiobjective optimization problems. The general issue in this area is the design of a multi-objective evolutionary algorithm to achieve a maximum number of high-quality candidate peptides that differ in their genetic material, in a minimum number of generations. A multi-objective evolutionary algorithm as an in silico method of discovering a large number of high-quality peptides within a low number of generations for a broad class of molecular optimization problems of different dimensions is challenging, and the development of such a promising multi-objective evolutionary algorithm based on theoretical considerations is the major contribution of this thesis. The design of this algorithm is based on a qualitative landscape analysis applied on a three- and four-dimensional biochemical optimization problem. The conclusions drawn from the empirical landscape analysis of the three- and four-dimensional optimization problem result in the formulation of hypotheses regarding the types of evolutionary algorithm components which lead to an optimized search performance for the purpose of peptide optimization. Starting from the established types of variation operators and selection strategies, different variation operators and selection strategies are proposed and empirically verified on the three- and four-dimensional molecular optimization problem with regard to an optimized interaction and the identification of potential interdependences as well as a fine-tuning of the parameters. Moreover, traditional issues in the field of evolutionary algorithms such as selection pressure and the influence of multi-parent recombination are investigated

Designing an Exascale Interconnect using Multi-objective Optimization

Exascale performance will be delivered by systems composed of millions of interconnected computing cores. The way these computing elements are connected with each other (network topology) has a strong impact on many performance characteristics. In this work we propose a multi-objective optimizationbased framework to explore possible network topologies to be implemented in the EU-funded ExaNeSt project. The modular design of this system’s interconnect provides great flexibility to design topologies optimized for specific performance targets such as communications locality, fault tolerance or energyconsumption. The generation procedure of the topologies is formulated as a three-objective optimization problem (minimizing some topological characteristics) where solutions are searched using evolutionary techniques. The analysis of the results, carried out using simulation, shows that the topologies meet the required performance objectives. In addition, a comparison with a well-known topology reveals that the generated solutions can provide better topological characteristics and also higher performance for parallel applications