drugforge.ml.loss.GaussianNLLLoss

class drugforge.ml.loss.GaussianNLLLoss(*args: Any, **kwargs: Any)

Bases: GaussianNLLLoss

__init__(include_semiquant=True, fill_value=None)

Class for calculating Gaussian NLL loss, with various options.

Parameters:

• include_semiquant (bool, default=True) – Whether to include semi-quantitative samples in the loss

• fill_value (float, optional) – If provided, use this value as the uncertainty for all semiquant predictions

Methods

__init__([include_semiquant, fill_value])	Class for calculating Gaussian NLL loss, with various options.
forward(pred, pose_preds, target, in_range, ...)	Loss calculation

forward(pred, pose_preds, target, in_range, uncertainty)

Loss calculation

Parameters:

• pred (torch.Tensor) – Model prediction

• pose_preds (torch.Tensor) – Predictions for each pose

• target (torch.Tensor) – Prediction target

• in_range (torch.Tensor) – target’s presence in the dynamic range of the assay. Give a value of < 0 for target below lower bound, > 0 for target above upper bound, and 0 or None for inside range

• uncertainty (torch.Tensor) – Uncertainty in target measurements