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Creating an API for optimising EA parameters #416

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stevenkbennett opened this issue Jan 17, 2022 · 0 comments
Open

Creating an API for optimising EA parameters #416

stevenkbennett opened this issue Jan 17, 2022 · 0 comments

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@stevenkbennett
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stevenkbennett commented Jan 17, 2022

The purpose of this issue is to create a discussion whether having an EA parameterisation class would be a useful addition to stk, and, if so, the best approach to generate the API.
The goal of parameter optimisation is to identify the parameters of the EA that are best able to traverse the fitness landscape of molecules, identifying the global minima solution to the fitness function.
An implementation would need to include:

  • Methods to assess the performance of each EA run, i.e. amount of generations required to identify the global minima
  • Methods to iterate over parameter space, creating an instance of class EvolutionaryAlgorithm for each set of parameter options.
    Any additional ideas would be welcome!
    @lukasturcani
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