MolecularDiffusion.modules.models.tabasco.sample.interpolant_guidance

Classes

InterpolantGuidance	Interface for guidance modules that modify intermediate samples.
UFFBoundGuidance	Move atom coordinates towards locations that are within UFF distance bounds of their current conformation.

Module Contents

class MolecularDiffusion.modules.models.tabasco.sample.interpolant_guidance.InterpolantGuidance

Bases: abc.ABC

Interface for guidance modules that modify intermediate samples.

class MolecularDiffusion.modules.models.tabasco.sample.interpolant_guidance.UFFBoundGuidance(mol_converter: MolecularDiffusion.modules.models.tabasco.chem.convert.MoleculeConverter, lr: float = 0.01, n_steps: int = 3, regress_to_center: bool = False)

Bases: InterpolantGuidance

Move atom coordinates towards locations that are within UFF distance bounds of their current conformation.

Args: mol_converter: Helper that converts between tensors and rdkit.Chem.Mol. lr: Step size applied to the sign of the gradient. n_steps: Number of gradient steps taken per guidance call. regress_to_center: If True, pull distances to interval centers instead of edges.

loss_from_bounds(tensor_repr, bounds)

Return mean squared deviation of pairwise distances from allowed bounds.

lr = 0.01

mol_converter

n_steps = 3

regress_to_center = False