besmarts.cluster.cluster_optimization module

besmarts.cluster.cluster_optimization

Optimization strategies to form cluster hierarchies.

besmarts.cluster.cluster_optimization.cluster_classifications(gcd: graph_codec, labeler: smarts_hierarchy_assignment, sag: smiles_assignment_group, objective: clustering_objective = None, optimization: optimization_strategy = None, initial_conditions: smarts_clustering = None)[source]
besmarts.cluster.cluster_optimization.cluster_means(gcd: graph_codec, labeler: smarts_hierarchy_assignment, sag: smiles_assignment_group, objective: clustering_objective = None, optimization: optimization_strategy = None, initial_conditions: smarts_clustering = None) → smarts_clustering[source]
class besmarts.cluster.cluster_optimization.optimization_iteration_default(steps)[source]

Bases: optimization_iteration

is_done()[source]
next()[source]
repeat_step()[source]
class besmarts.cluster.cluster_optimization.optimization_strategy_default(bounds: smarts_perception_config = None, tree_iterator: Callable = None)[source]

Bases: optimization_strategy

determines how to step the optimization forward, choosing which hyperparameter to try next