MolecularDiffusion.modules.models.syncogen.diffusion.interpolation.base

Base interpolator class.

Classes

InterpolatorBase

Base interpolator class for flow matching.

Module Contents

class MolecularDiffusion.modules.models.syncogen.diffusion.interpolation.base.InterpolatorBase

Bases: abc.ABC, torch.nn.Module

Base interpolator class for flow matching.

Interpolators define how to interpolate between two coordinate sets C0 and C1 at time t in [0, 1], where t=0 corresponds to C0 and t=1 corresponds to C1.

forward(C0: torch.Tensor, C1: torch.Tensor, t: torch.Tensor) → torch.Tensor

Interpolate between C0 and C1 at time t.

Parameters:

• C0 – Initial coordinates tensor, shape [B, N, 3] or [B, N, M, 3]

• C1 – Final coordinates tensor, shape [B, N, 3] or [B, N, M, 3]

• t – Time tensor, shape [B] or [B, 1, …]

Returns:

Interpolated coordinates at time t, same shape as C0/C1

abstractmethod interpolate(C0: torch.Tensor, C1: torch.Tensor, t: torch.Tensor) → torch.Tensor

Compute interpolated coordinates.

Parameters:

• C0 – Initial coordinates tensor

• C1 – Final coordinates tensor

• t – Time tensor

Returns:

Interpolated coordinates