Adaptive Particle Swarm Optimizer with Varying Acceleration Coefficients for Finding the Most Stable Conformer of Small Molecules. Issue 11 (21st July 2015)

• Record Type: Journal Article
• Authors: Agrawal, Shikha; Silakari, Sanjay; Agrawal, Jitendra
• Is Part Of: Molecular informatics. Volume 34:Issue 11/12(2015)
• Page Start: 725
• Page End: 735
• Publication Date: 2015-07-21
• Subjects: Adaptive Particle Swarm Optimization -- Acceleration coefficients -- Particle Swarm Optimization -- Potential Energy Function -- Time varying inertia weight; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201400189
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: A novel parameter automation strategy for Particle Swarm Optimization called APSO (Adaptive PSO) is proposed. The algorithm is designed to efficiently control the local search and convergence to the global optimum solution. Parameters c1 controls the impact of the cognitive component on the particle trajectory and c 2 controls the impact of the social component. Instead of fixing the value of c 1 and c 2, this paper updates the value of these acceleration coefficients by considering time variation of evaluation function along with varying inertia weight factor in PSO. Here the maximum and minimum value of evaluation function is use to gradually decrease and increase the value of c 1 and c 2 respectively. Molecular energy minimization is one of the most challenging unsolved problems and it can be formulated as a global optimization problem. The aim of the present paper is to investigate the effect of newly developed APSO on the highly complex molecular potential energy function and to check the efficiency of the proposed algorithm to find the global minimum of the function under consideration. The proposed algorithm APSO is therefore applied in two cases: Firstly, for the minimization of a potential energy of small molecules with up to 100 degrees of freedom and finally for finding the global minimum energy conformation of 1, 2, 3‐trichloro‐1‐flouro‐propane molecule based on a realistic potential energy function. The computational results of all the cases show that the proposed method performs significantly better than the other algorithms. Abstract :