MolecularDiffusion.modules.models.syncogen.diffusion.loss.pairwise_distance¶

Pairwise distance loss for nearby atoms.

Classes¶

PairwiseDistanceLoss

Pairwise distance loss for nearby atoms.

Module Contents¶

class MolecularDiffusion.modules.models.syncogen.diffusion.loss.pairwise_distance.PairwiseDistanceLoss(distance_threshold: float = 5.0, sqrd: bool = False, coef: float = 1.0, time_weighted: bool = False, square_time_weight: bool = False, t_threshold: float = None, normalize_threshold: bool = True)¶

Bases: MolecularDiffusion.modules.models.syncogen.diffusion.loss.base.LossBase

Pairwise distance loss for nearby atoms.

compute_loss(pred, target) → torch.Tensor¶

Base per-graph pairwise distance loss (no time weighting or coef).

Uses target.atom_mask (ground truth mask) to only consider distances between real atoms.

forward(pred, target, t: torch.Tensor = None) → torch.Tensor¶: Compute loss -> optional time weight -> threshold -> coef.

distance_threshold = 5.0¶

sqrd = False¶