Basin-hopping
From HandWiki
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]
References
- ↑ "scipy.optimize.basinhopping — SciPy v1.0.0 Reference Guide". https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.basinhopping.html#scipy.optimize.basinhopping.
- ↑ 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" (in en). The Journal of Physical Chemistry A 101 (28): 5111–5116. doi:10.1021/jp970984n. Bibcode: 1997JPCA..101.5111W.
- ↑ 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. doi:10.1073/pnas.84.19.6611. ISSN 0027-8424.
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