By: William B. Langdon, CREST Department of Computer Science, University College, London
Associate Editor: Federica Sarro, University College London (@f_sarro)
Better RNA structure prediction via data changes onlyRNAfold is approximately 7 000 lines of code within the open source Vienna- RNA package. Almost all the constants within the C source code are pro- vided via 21 multi (1–6) dimensional int arrays [6, Tab. 2]. We used a population of 2000 variable length lists of operators to mutate these inte- gers. The problem dependent operators can invert values, replace them or update them with near by values. They can be applied to individuals values or using wild cards (*) sub-slices or even the whole of arrays. From these a population of mutated RNAfold is created. Each member of the popula- tion is tested on a 681 small RNA molecules and the mutants prediction is compared with their known structure [6, Tab. 1]. At the end of each gen- eration the members of the population are sorted by their average fitness on the 681 training examples and the top 1000 are selected to be parents of the next generation. Half the children are created by mutating one parent and the other 1000 by randomly combining two parents. After one hundred generations, the best mutant in the last generation is tidied (i.e. ineffective bloated parts of it are discarded) and used to give a new set of 50 000 integer parameters (29% of them are changed).
On average, on both big and small molecules of known structure (not used in training), the new version of RNAfold does better than the original. (In many cases it gives the same prediction, in some it is worse but in more it is better.)
Figure 1 shows RNAfold’s original prediction of the secondary structure of an example RNA molecule and then the new prediction using the updated free energy parameters.
A new Cube Root Function
is written in C and essentially uses three iterations of Newton-Raphson’s method. To guarantee to converge on the correct square(x) to double precision accuracy, Newton-Raphson is given a very good start point for both the target value x^(1/2) and the derivative 0.5x^(−1/2) and these are held as pairs in the table.
Unlike the much larger RNAfold (previous section), with cbrt(x) some code changes were made by hand. These were to deal with: x being negative, normalising x to lie in the range 1.0 to 2, reversing the normalisation so that the answer has the right exponent and replacing the Newton-Raphson constant 1/2 by 1/3 [8, Sec. 2.1]. Given a suitable objective function (how close 23 is cbrt(x)×cbrt(x)×cbrt(x) to x), starting with each of the pairs of real numbers for sqrt(x), in less than five minutes CMA-ES  could evolve all 512 pairs of values for the cube root function.
The GNU C library contains many math functions which follow similar implementations. For fun, we used the same template to generate the log2(x) function .
|Figure 2: Three dimensional structure of two PDB 01001 RNA molecules (blue, orange) in a Yeast protein complex (green, yellow) [7, Fig 2. A].|
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- James Temperton. Code ’transplant’ could revolutionise program- ming. Wired.co.uk, 30 July 2015. Online.
- John R. Woodward, Justyna Petke, and William Langdon. How com- puters are learning to make human software work more efficiently. The Conversation, page 10.08am BST, June 25 2015.
- Justyna Petke. Revolutionising the process of software development. DAASE project blog, August 7 2015.
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