Source code for stk.ea.selection.selectors.tournament



import numpy as np

from stk.molecular import Inchi

from .selector import Selector

[docs]class Tournament(Selector): """ Yields batches of molecules through tournament selection. In tournament selection, a random number of batches is chosen from the population to undergo a competition. In each competition, the batch with the highest fitness value is yielded. This is repeated until `num_batches` are yielded. Examples -------- *Yielding Single Molecule Batches* Yielding molecules one at a time. For example, if molecules need to be selected for mutation or the next generation. .. testcode:: yielding-single-molecule-batches import stk # Make the selector. tournament = stk.Tournament( num_batches=5, batch_size=1 ) population = tuple( stk.MoleculeRecord( topology_graph=stk.polymer.Linear( building_blocks=( stk.BuildingBlock( smiles='BrCCBr', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ).with_fitness_value(i) for i in range(100) ) # Select the molecules. for selected, in # Do stuff with each selected molecule. pass """
[docs] def __init__( self, num_batches=None, batch_size=1, duplicate_molecules=True, duplicate_batches=True, key_maker=Inchi(), fitness_modifier=None, random_seed=None, ): """ Initialize a :class:`.Tournament` instance. Parameters ---------- num_batches : :class:`int`, optional The number of batches to yield. If ``None`` then yielding will continue forever or until the generator is exhausted, whichever comes first. batch_size : :class:`int`, optional The number of molecules yielded at once. duplicate_molecules : :class:`bool`, optional If ``True`` the same molecule can be yielded in more than one batch. duplicate_batches : :class:`bool`, optional If ``True`` the same batch can be yielded more than once. key_maker : :class:`.MoleculeKeyMaker`, optional Used to get the keys of molecules. If two molecules have the same key, they are considered duplicates. fitness_modifier : :class:`callable`, optional Takes the `population` on which :meth:`.select` is called and returns a :class:`dict`, which maps records in the `population` to the fitness values the :class:`.Selector` should use. If ``None``, the regular fitness values of the records are used. random_seed : :class:`int`, optional The random seed to use. """ if fitness_modifier is None: fitness_modifier = self._get_fitness_values self._generator = np.random.RandomState(random_seed) if num_batches is None: num_batches = float("inf") self._duplicate_molecules = duplicate_molecules self._duplicate_batches = duplicate_batches self._batch_size = batch_size self._num_batches = num_batches super().__init__( key_maker=key_maker, fitness_modifier=fitness_modifier, )
def _select_from_batches(self, batches, yielded_batches): # The tournament can only take place if there is more than 1 # batch. while ( len(batches) > 1 and yielded_batches.get_num() < self._num_batches ): tournament_size = self._generator.randint( low=2, high=len(batches) + 1 ) competitors = self._generator.choice( a=batches, size=tournament_size, replace=False ) yield max(competitors) if not self._duplicate_molecules: batches = filter( yielded_batches.has_no_yielded_molecules, batches, ) if not self._duplicate_batches: batches = filter( yielded_batches.is_unyielded_batch, batches, ) if ( not self._duplicate_molecules or not self._duplicate_batches ): batches = tuple(batches)