Basin-hopping explained

In applied mathematics, Basin-hopping is a global optimization technique that iterates by performing random perturbation of coordinates, performing local optimization, and accepting or rejecting new coordinates based on a minimized function value.^[1] The algorithm was described in 1997 by David J. Wales and Jonathan Doye.^[2] It is a particularly useful algorithm for global optimization in very high-dimensional landscapes, such as finding the minimum energy structure for molecules. The method is inspired from Monte-Carlo Minimization first suggested by Li and Scheraga.^[3]

Notes and References

1. Web site: scipy.optimize.basinhopping — SciPy v1.0.0 Reference Guide. docs.scipy.org. 2018-04-20.
2. Wales. David J.. Doye. Jonathan P. K.. 1997-07-10. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms. The Journal of Physical Chemistry A. en. 101. 28. 5111–5116. 10.1021/jp970984n. cond-mat/9803344. 1997JPCA..101.5111W. 28539701 .
3. Li. Z.. Scheraga. H. A.. 1987-10-01. Monte Carlo-minimization approach to the multiple-minima problem in protein folding.. Proceedings of the National Academy of Sciences. 84. 19. 6611–6615. 10.1073/pnas.84.19.6611. 0027-8424. free . 299132.