qstack.regression.parser

Command-line argument parser for regression tasks.

class qstack.regression.parser.ParseKwargs(option_strings, dest, nargs=None, const=None, default=None, type=None, choices=None, required=False, help=None, metavar=None, deprecated=False)

Bases: Action

Parser for the global kernel parameters.

class qstack.regression.parser.RegressionParser(hyperparameters_set=None, **kwargs)

Bases: FlexParser

Custom argument parser for kernel ridge regression tasks.

Provides pre-configured argument sets for KRR routines.

Parameters:

• hyperparameters_set (str, optional) – Hyperparameter mode. Options: - None: No hyperparameter arguments added - ‘single’: Single eta/sigma values for direct regression - ‘array’: Multiple eta/sigma values for grid search/cross-validation Defaults to None.

• **kwargs – Additional arguments passed to ArgumentParser.

Standard arguments added for all modes

- x

Path to molecular representations file - y (–y): Path to target properties file - akernel (–akernel): Local/atomic kernel type (Gaussian, Laplacian, etc.)

Type:

–x

- gkernel

Global/molecular kernel type (average, REMatch)

Type:

–gkernel

- gdict

Global kernel parameters dictionary - test (–test): Test set fraction (0.0-1.0)

Type:

–gdict

- train

Training set fraction list for learning curvers (0.0-1.0 where 1.0 means full training set minus test set)

Type:

–train

- ll

Thread correction flag for running on clusters - readkernel (–readkernel): Flag if input is pre-computed kernel - sparse (–sparse): Sparse regression basis size - random_state (–random_state): Random seed for reproducibility

Type:

–ll

Additional for 'single' mode

- eta

Single regularization parameter - sigma (–sigma): Single kernel width parameter

Type:

–eta

Additional for 'array' mode

- eta

Array of regularization parameters - sigma (–sigma): Array of kernel width parameters - splits (–splits): Number of k-fold cross-validation splits - print (–print): Verbosity level - ada (–ada): Adaptive sigma flag - name (–name): Output filename

Type:

–eta