gt4sd.training_pipelines.guacamol_baselines.core module

GuacaMol baselines training utilities.

Summary

Classes:

GuacaMolBaselinesTrainingPipeline	GuacaMol Baselines training pipelines.
GuacaMolDataArguments	Arguments related to data loading.
GuacaMolSavingArguments	Saving arguments related to GuacaMol trainer.

Reference

class GuacaMolBaselinesTrainingPipeline

Bases: TrainingPipeline

GuacaMol Baselines training pipelines.

train(training_args, model_args, dataset_args)

Generic training function for GuacaMol Baselines training.

Parameters

• training_args (Dict[str, Any]) – training arguments passed to the configuration.

• model_args (Dict[str, Any]) – model arguments passed to the configuration.

• dataset_args (Dict[str, Any]) – dataset arguments passed to the configuration.

Raises

NotImplementedError – the generic trainer does not implement the pipeline.

Return type

None

__annotations__ = {}

__doc__ = 'GuacaMol Baselines training pipelines.'

__module__ = 'gt4sd.training_pipelines.guacamol_baselines.core'

class GuacaMolDataArguments(train_smiles_filepath, test_smiles_filepath)

Bases: TrainingPipelineArguments

Arguments related to data loading.

__name__ = 'GuacaMolDataArguments'

train_smiles_filepath: str

__annotations__ = {'test_smiles_filepath': <class 'str'>, 'train_smiles_filepath': <class 'str'>}

__dataclass_fields__ = {'test_smiles_filepath': Field(name='test_smiles_filepath',type=<class 'str'>,default=<dataclasses._MISSING_TYPE object>,default_factory=<dataclasses._MISSING_TYPE object>,init=True,repr=True,hash=None,compare=True,metadata=mappingproxy({'help': 'Path of SMILES file for Validation.'}),kw_only=False,_field_type=_FIELD), 'train_smiles_filepath': Field(name='train_smiles_filepath',type=<class 'str'>,default=<dataclasses._MISSING_TYPE object>,default_factory=<dataclasses._MISSING_TYPE object>,init=True,repr=True,hash=None,compare=True,metadata=mappingproxy({'help': 'Path of SMILES file for Training.'}),kw_only=False,_field_type=_FIELD)}

__dataclass_params__ = _DataclassParams(init=True,repr=True,eq=True,order=False,unsafe_hash=False,frozen=False)

__doc__ = 'Arguments related to data loading.'

__eq__(other)

Return self==value.

__hash__ = None

__init__(train_smiles_filepath, test_smiles_filepath)

__match_args__ = ('train_smiles_filepath', 'test_smiles_filepath')

__module__ = 'gt4sd.training_pipelines.guacamol_baselines.core'

__repr__()

Return repr(self).

class GuacaMolSavingArguments(model_filepath, model_config_filepath)

Bases: TrainingPipelineArguments

Saving arguments related to GuacaMol trainer.

__name__ = 'GuacaMolSavingArguments'

model_filepath: str

model_config_filepath: str

__annotations__ = {'model_config_filepath': <class 'str'>, 'model_filepath': <class 'str'>}

__dataclass_fields__ = {'model_config_filepath': Field(name='model_config_filepath',type=<class 'str'>,default=<dataclasses._MISSING_TYPE object>,default_factory=<dataclasses._MISSING_TYPE object>,init=True,repr=True,hash=None,compare=True,metadata=mappingproxy({'help': 'Path to the model config file.'}),kw_only=False,_field_type=_FIELD), 'model_filepath': Field(name='model_filepath',type=<class 'str'>,default=<dataclasses._MISSING_TYPE object>,default_factory=<dataclasses._MISSING_TYPE object>,init=True,repr=True,hash=None,compare=True,metadata=mappingproxy({'help': 'Path to the model file.'}),kw_only=False,_field_type=_FIELD)}

__dataclass_params__ = _DataclassParams(init=True,repr=True,eq=True,order=False,unsafe_hash=False,frozen=False)

__doc__ = 'Saving arguments related to GuacaMol trainer.'

__eq__(other)

Return self==value.

__hash__ = None

__init__(model_filepath, model_config_filepath)

__match_args__ = ('model_filepath', 'model_config_filepath')

__module__ = 'gt4sd.training_pipelines.guacamol_baselines.core'

__repr__()

Return repr(self).