94,855 research outputs found
SQG-Differential Evolution for difficult optimization problems under a tight function evaluation budget
In the context of industrial engineering, it is important to integrate
efficient computational optimization methods in the product development
process. Some of the most challenging simulation-based engineering design
optimization problems are characterized by: a large number of design variables,
the absence of analytical gradients, highly non-linear objectives and a limited
function evaluation budget. Although a huge variety of different optimization
algorithms is available, the development and selection of efficient algorithms
for problems with these industrial relevant characteristics, remains a
challenge. In this communication, a hybrid variant of Differential Evolution
(DE) is introduced which combines aspects of Stochastic Quasi-Gradient (SQG)
methods within the framework of DE, in order to improve optimization efficiency
on problems with the previously mentioned characteristics. The performance of
the resulting derivative-free algorithm is compared with other state-of-the-art
DE variants on 25 commonly used benchmark functions, under tight function
evaluation budget constraints of 1000 evaluations. The experimental results
indicate that the new algorithm performs excellent on the 'difficult' (high
dimensional, multi-modal, inseparable) test functions. The operations used in
the proposed mutation scheme, are computationally inexpensive, and can be
easily implemented in existing differential evolution variants or other
population-based optimization algorithms by a few lines of program code as an
non-invasive optional setting. Besides the applicability of the presented
algorithm by itself, the described concepts can serve as a useful and
interesting addition to the algorithmic operators in the frameworks of
heuristics and evolutionary optimization and computing
The SOS Platform: Designing, Tuning and Statistically Benchmarking Optimisation Algorithms
open access articleWe present Stochastic Optimisation Software (SOS), a Java platform facilitating the algorithmic design process and the evaluation of metaheuristic optimisation algorithms. SOS reduces the burden of coding miscellaneous methods for dealing with several bothersome and time-demanding tasks such as parameter tuning, implementation of comparison algorithms and testbed problems, collecting and processing data to display results, measuring algorithmic overhead, etc. SOS provides numerous off-the-shelf methods including: (1) customised implementations of statistical tests, such as the Wilcoxon rank-sum test and the Holm–Bonferroni procedure, for comparing the performances of optimisation algorithms and automatically generating result tables in PDF and formats; (2) the implementation of an original advanced statistical routine for accurately comparing couples of stochastic optimisation algorithms; (3) the implementation of a novel testbed suite for continuous optimisation, derived from the IEEE CEC 2014 benchmark, allowing for controlled activation of the rotation on each testbed function. Moreover, we briefly comment on the current state of the literature in stochastic optimisation and highlight similarities shared by modern metaheuristics inspired by nature. We argue that the vast majority of these algorithms are simply a reformulation of the same methods and that metaheuristics for optimisation should be simply treated as stochastic processes with less emphasis on the inspiring metaphor behind them
First-principles molecular structure search with a genetic algorithm
The identification of low-energy conformers for a given molecule is a
fundamental problem in computational chemistry and cheminformatics. We assess
here a conformer search that employs a genetic algorithm for sampling the
low-energy segment of the conformation space of molecules. The algorithm is
designed to work with first-principles methods, facilitated by the
incorporation of local optimization and blacklisting conformers to prevent
repeated evaluations of very similar solutions. The aim of the search is not
only to find the global minimum, but to predict all conformers within an energy
window above the global minimum. The performance of the search strategy is: (i)
evaluated for a reference data set extracted from a database with amino acid
dipeptide conformers obtained by an extensive combined force field and
first-principles search and (ii) compared to the performance of a systematic
search and a random conformer generator for the example of a drug-like ligand
with 43 atoms, 8 rotatable bonds and 1 cis/trans bond
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