Source code for ai2_kit.domain.iface

# This is a class to defined common interface

from abc import abstractmethod, ABC
from ai2_kit.core.artifact import Artifact, ArtifactMap
from ai2_kit.core.resource_manager import ResourceManager
from typing import List, Literal
from dataclasses import dataclass


TRAINING_MODE = Literal['default', 'dpff', 'fep-redox', 'fep-pka']



[docs]
@dataclass
class BaseCllContext:
    path_prefix: str
    resource_manager: ResourceManager




[docs]
class ICllLabelOutput(ABC):

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    @abstractmethod
    def get_labeled_system_dataset(self) -> List[Artifact]:
        ...




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class ICllTrainOutput(ABC):

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    @abstractmethod
    def get_mlp_models(self) -> List[Artifact]:
        ...



[docs]
    @abstractmethod
    def get_training_dataset(self) -> List[Artifact]:
        ...




[docs]
class ICllExploreOutput(ABC):

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    @abstractmethod
    def get_model_devi_dataset(self) -> List[Artifact]:
        ...




[docs]
class ICllSelectorOutput(ABC):

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    @abstractmethod
    def get_model_devi_dataset(self) -> List[Artifact]:
        ...



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    @abstractmethod
    def get_new_explore_systems(self) -> List[Artifact]:
        ...



[docs]
    @abstractmethod
    def get_passing_rate(self) -> float:
        ...





[docs]
def init_artifacts(artifacts: ArtifactMap):
    for key, artifact in artifacts.items():
        artifact.attrs.setdefault('ancestor', key)