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Molecular docking is a hard optimization problem that has been tackled in the past with metaheuristics, demonstrating new and challenging results when looking for one objective: the minimum binding energy. However, only a few papers can be found in the literature that deal with this problem by means of a multi-objective approach, and no experimental comparisons have been made in order to clarify which of them has the best overall performance. In this paper, we use and compare, for the first time, a set of representative multi-objective optimization algorithms applied to solve complex molecular docking problems. The approach followed is focused on optimizing the intermolecular and intramolecular energies as two main objectives to minimize. Specifically, these algorithms are: two variants of the non-dominated sorting genetic algorithm II (NSGA-II), speed modulation multi-objective particle swarm optimization (SMPSO), third evolution step of generalized differential evolution (GDE3), multi-objective evolutionary algorithm based on decomposition (MOEA/D) and S-metric evolutionary multi-objective optimization (SMS-EMOA). We assess the performance of the algorithms by applying quality indicators intended to measure convergence and the diversity of the generated Pareto front approximations. We carry out a comparison with another reference mono-objective algorithm in the problem domain (Lamarckian genetic algorithm (LGA) provided by the AutoDock tool). Furthermore, the ligand binding site and molecular interactions of computed solutions are analyzed, showing promising results for the multi-objective approaches. In addition, a case study of application for aeroplysinin-1 is performed, showing the effectiveness of our multi-objective approach in drug discovery.

Multiobjective (MO) optimization is an emerging field which is increasingly being encountered in many fields globally. Various metaheuristic techniques such as differential evolution (DE), genetic algorithm (GA), gravitational search algorithm (GSA), and particle swarm optimization (PSO) have been used in conjunction with scalarization techniques such as weighted sum approach and the normal-boundary intersection (NBI) method to solve MO problems. Nevertheless, many challenges still arise especially when dealing with problems with multiple objectives (especially in cases more than two). In addition, problems with extensive computational overhead emerge when dealing with hybrid algorithms. This paper discusses these issues by proposing an alternative framework that utilizes algorithmic concepts related to the problem structure for generating efficient and effective algorithms. This paper proposes a framework to generate new high-performance algorithms with minimal computational overhead for MO optimization.

Empowering decision makers with cost-effective solutions for reducing industrial processes environmental burden, at both design and operation stages, is nowadays a major worldwide concern. The paper addresses this issue for the sector of drinking water production plants (DWPPs), seeking for optimal solutions trading-off operation cost and life cycle assessment (LCA)-based environmental impact while satisfying outlet water quality criteria. This leads to a challenging bi-objective constrained optimization problem, which relies on a computationally expensive intricate process-modelling simulator of the DWPP and has to be solved with limited computational budget. Since mathematical programming methods are unusable in this case, the paper examines the performances in tackling these challenges of six off-the-shelf state-of-the-art global meta-heuristic optimization algorithms, suitable for such simulation-based optimization, namely Strength Pareto Evolutionary Algorithm (SPEA2), Non-dominated Sorting Genetic Algorithm (NSGA-II), Indicator-based Evolutionary Algorithm (IBEA), Multi-Objective Evolutionary Algorithm based on Decomposition (MOEA/D), Differential Evolution (DE), and Particle Swarm Optimization (PSO). The results of optimization reveal that good reduction in both operating cost and environmental impact of the DWPP can be obtained. Furthermore, NSGA-II outperforms the other competing algorithms while MOEA/D and DE perform unexpectedly poorly.

This paper presents the evolution of combinational logic circuits by a new hybrid algorithm known as the Differential Evolution Particle Swarm Optimization (DEPSO), formulated from the concepts of a modified particle swarm and differential evolution. The particle swarm in the hybrid algorithm is represented by a discrete 3-integer approach. A hybrid multi-objective fitness function is coined to achieve two goals for the evolution of circuits. The first goal is to evolve combinational logic circuits with 100% functionality, called the feasible circuits. The second goal is to minimize the number of logic gates needed to realize the feasible circuits. In addition, the paper presents modifications to enhance performance and robustness of particle swarm and evolutionary techniques for discrete optimization problems. Comparison of the performance of the hybrid algorithm to the conventional Karnaugh map and evolvable hardware techniques such as genetic algorithm, modified particle swarm, and differential evolution are presented on a number of case studies. Results show that feasible circuits are always achieved by the DEPSO algorithm unlike with other algorithms and the percentage of best solutions (minimal logic gates) is higher.

Wireless sensor networks are appealing, largely because they do not need wired infrastructure, but it is precisely this feature that renders them energy-constrained. The duty cycle scheduling is perceived as a contributor to the energy efficiency of sensing. This paper developed a novel paradigm for modeling wireless sensor networks, in this context, an adaptive sensing scheduling strategy is proposed depending on event occurrence behavior, and the scheduling problem is framed as an optimization problem. The optimization objectives include reducing energy depletion and optimizing detection accuracy. We determine the explicit form of the objective function by numerical fitting and found that the objective function aggregated by the fitting functions is a bivariate multimodal function that favors the Fibonacci tree optimization algorithm. Then, with the optimal parameters optimized by the Fibonacci tree optimization algorithm, the scheduling scheme can be easily deployed, and it behaves consistently in the coming hours. The proposed “Fibonacci Tree Optimization Strategy” (“FTOS”) outperforms lightweight deployment-aware scheduling (LDAS), balanced-energy scheduling (BS), distributed self-spreading algorithm (DSS) and probing environment and collaborating adaptive sleeping (PECAS) in achieving the aforementioned scheduling objectives. The Fibonacci tree optimization algorithm has attained a better optimistic effect than the artificial bee colony (ABC) algorithm, differential evolution (DE) algorithm, genetic algorithm (GA) algorithm, particle swarm optimization (PSO) algorithm, and comprehensive learning particle swarm optimization (CLPSO) algorithm in multiple runs.

Particle swarm optimization (PSO) is a stochastic population-based optimization algorithm inspired by the interactions of individuals in a social world. This algorithm is widely applied in different fields of water resources problems. This paper presents a comprehensive overview of the basic PSO algorithm search strategy and PSO's applications and performance analysis in water resources engineering optimization problems. Our literature review revealed 22 different varieties of the PSO algorithm. The characteristics of each PSO variety together with their applications in different fields of water resources engineering (e.g., reservoir operation, rainfall-runoff modeling, water quality modeling, and groundwater modeling) are highlighted. The performances of different PSO variants were compared with other evolutionary algorithms (EAs) and mathematical optimization methods. The review evaluates the capability and comparative performance of PSO variants over conventional EAs (e.g., simulated annealing, differential evolution, genetic algorithm, and shark algorithm) and mathematical methods (e.g., support vector machine and differential dynamic programming) in terms of proper convergence to optimal Pareto fronts, faster convergence rate, and diversity of computed solutions.

In this paper a new meta-heuristic search method, called Cat Swarm Optimization (CSO) algorithm is applied to determine the best optimal impulse response coefficients of FIR low pass, high pass, band pass and band stop filters, trying to meet the respective ideal frequency response characteristics. CSO is generated by observing the behaviour of cats and composed of two sub-models. In CSO, one can decide how many cats are used in the iteration. Every cat has its' own position composed of M dimensions, velocities for each dimension, a fitness value which represents the accommodation of the cat to the fitness function, and a flag to identify whether the cat is in seeking mode or tracing mode. The final solution would be the best position of one of the cats. CSO keeps the best solution until it reaches the end of the iteration. The results of the proposed CSO based approach have been compared to those of other well-known optimization methods such as Real Coded Genetic Algorithm (RGA), standard Particle Swarm Optimization (PSO) and Differential Evolution (DE). The CSO based results confirm the superiority of the proposed CSO for solving FIR filter design problems. The performances of the CSO based designed FIR filters have proven to be superior as compared to those obtained by RGA, conventional PSO and DE. The simulation results also demonstrate that the CSO is the best optimizer among other relevant techniques, not only in the convergence speed but also in the optimal performances of the designed filters.

The typical inverse ECG problem is to noninvasively reconstruct the transmembrane potentials (TMPs) from body surface potentials (BSPs). In the study, the inverse ECG problem can be treated as a regression problem with multi-inputs (body surface potentials) and multi-outputs (transmembrane potentials), which can be solved by the support vector regression (SVR) method. In order to obtain an effective SVR model with optimal regression accuracy and generalization performance, the hyperparameters of SVR must be set carefully. Three different optimization methods, that is, genetic algorithm (GA), differential evolution (DE) algorithm, and particle swarm optimization (PSO), are proposed to determine optimal hyperparameters of the SVR model. In this paper, we attempt to investigate which one is the most effective way in reconstructing the cardiac TMPs from BSPs, and a full comparison of their performances is also provided. The experimental results show that these three optimization methods are well performed in finding the proper parameters of SVR and can yield good generalization performance in solving the inverse ECG problem. Moreover, compared with DE and GA, PSO algorithm is more efficient in parameters optimization and performs better in solving the inverse ECG problem, leading to a more accurate reconstruction of the TMPs.