Combinatorial optimization and metaheuristics

Today, combinatorial optimization is one of the youngest and most active areas of discrete mathematics. It is a branch of optimization in applied mathematics and computer science, related to operational research, algorithm theory and computational complexity theory. It sits at the intersection of several fields, including artificial intelligence, mathematics and software engineering. Its increasing interest arises for the fact that a large number of scientific and industrial problems can be formulated as abstract combinatorial optimization problems, through graphs and/or (integer) linear programs. Some of these problems have polynomial-time (“efficient”) algorithms, while most of them are NP-hard, i.e. it is not proved that they can be solved in polynomial-time. Mainly, it means that it is not possible to guarantee that an exact solution to the problem can be found and one has to settle for an approximate solution with known performance guarantees. Indeed, the goal of approximate methods is to find “quickly” (reasonable run-times), with “high” probability, provable “good” solutions (low error from the real optimal solution). In the last 20 years, a new kind of algorithm commonly called metaheuristics have emerged in this class, which basically try to combine heuristics in high level frameworks aimed at efficiently and effectively exploring the search space. This report briefly outlines the components, concepts, advantages and disadvantages of different metaheuristic approaches from a conceptual point of view, in order to analyze their similarities and differences. The two very significant forces of intensification and diversification, that mainly determine the behavior of a metaheuristic, will be pointed out. The report concludes by exploring the importance of hybridization and integration methods

Automated multigravity assist trajectory planning with a modified ant colony algorithm

The paper presents an approach to transcribe a multigravity assist trajectory design problem into an integrated planning and scheduling problem. A modified Ant Colony Optimization (ACO) algorithm is then used to generate optimal plans corresponding to optimal sequences of gravity assists and deep space manoeuvers to reach a given destination. The modified Ant Colony Algorithm is based on a hybridization between standard ACO paradigms and a tabu-based heuristic. The scheduling algorithm is integrated into the trajectory model to provide a fast time-allocation of the events along the trajectory. The approach demonstrated to be very effective on a number of real trajectory design problems

Considerations for Rapidly Converging Genetic Algorithms Designed for Application to Problems with Expensive Evaluation Functions

A genetic algorithm is a technique designed to search large problem spaces using the Darwinian concepts of evolution. Solution representations are treated as living organisms. The procedure attempts to evolve increasingly superior solutions. As in natural genetics, however, there is no guarantee that the optimum organism will be produced. One of the problems in producing optimal organisms in a genetic algorithm is the difficulty of premature convergence. Premature convergence occurs when the organisms converge in similarity to a pattern which is sub-optimal, but insufficient genetic material is present to continue the search beyond this sub-optimal level, called a local maximum. The prevention of premature convergence of the organisms is crucial to the success of most genetic algorithms. In order to prevent such convergence, numerous operators have been developed and refined. All such operators, however, rely on the property of the underlying problem that the evaluation of individuals is a computationally inexpensive process. In this paper, the design of genetic algorithms which intentionally converge rapidly is addressed. The design considerations are outlined, and the concept is applied to an NP-Complete problem, known as a Crozzle, which does not have an inexpensive evaluation function. This property would normally make the Crozzle unsuitable for processing by a genetic algorithm. It is shown that a rapidly converging genetic algorithm can successfully reduce the effective complexity of the problem

PasMoQAP: A Parallel Asynchronous Memetic Algorithm for solving the Multi-Objective Quadratic Assignment Problem

Multi-Objective Optimization Problems (MOPs) have attracted growing attention during the last decades. Multi-Objective Evolutionary Algorithms (MOEAs) have been extensively used to address MOPs because are able to approximate a set of non-dominated high-quality solutions. The Multi-Objective Quadratic Assignment Problem (mQAP) is a MOP. The mQAP is a generalization of the classical QAP which has been extensively studied, and used in several real-life applications. The mQAP is defined as having as input several flows between the facilities which generate multiple cost functions that must be optimized simultaneously. In this study, we propose PasMoQAP, a parallel asynchronous memetic algorithm to solve the Multi-Objective Quadratic Assignment Problem. PasMoQAP is based on an island model that structures the population by creating sub-populations. The memetic algorithm on each island individually evolve a reduced population of solutions, and they asynchronously cooperate by sending selected solutions to the neighboring islands. The experimental results show that our approach significatively outperforms all the island-based variants of the multi-objective evolutionary algorithm NSGA-II. We show that PasMoQAP is a suitable alternative to solve the Multi-Objective Quadratic Assignment Problem.Comment: 8 pages, 3 figures, 2 tables. Accepted at Conference on Evolutionary Computation 2017 (CEC 2017

Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates

Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2. A promising way to stop the virus replication is via protease inhibition. We propose an evolutionary multi-objective algorithm (EMOA) to design potential protease inhibitors for SARS-CoV-2's main protease. Based on the SELFIES representation the EMOA maximizes the binding of candidate ligands to the protein using the docking tool QuickVina 2, while at the same time taking into account further objectives like drug-likeliness or the fulfillment of filter constraints. The experimental part analyzes the evolutionary process and discusses the inhibitor candidates.Comment: 15 pages, 7 figures, submitted to PPSN 202