MolecularDiffusion.modules.models.syncogen.diffusion.sampling.integrators.base

Base class for continuous (coordinate) integrators.

Classes

IntegratorBase

Base class for continuous integrators (coordinates).

Module Contents

class MolecularDiffusion.modules.models.syncogen.diffusion.sampling.integrators.base.IntegratorBase

Bases: abc.ABC

Base class for continuous integrators (coordinates).

Integrators accept Coordinates objects and extract what they need internally. This keeps the call site clean and provides access to masks, pharmacophores, etc.

abstractmethod step(coords: MolecularDiffusion.modules.models.syncogen.api.atomics.coordinates.Coordinates, C0_pred: torch.Tensor, t: torch.Tensor, dt: float) → torch.Tensor

Perform one integration step.

Parameters:

  • coords – Coordinates object with current noisy coordinates

  • C0_pred – Predicted clean coordinates from backbone

  • t – Current timestep (B, 1) or scalar

  • dt – Time step size

Returns:

Updated coordinates tensor

Return type:

C_next