MolecularDiffusion.modules.models.shepherd_arch.ocp_compat¶

Minimal OCP compatibility layer for ShEPhERD’s EquiformerV2 encoder.

Provides lightweight stubs for OCP utilities that ShEPhERD depends on, without requiring the full OCP (ocpmodels) package.

Ported from: - shepherd/src/shepherd/model/equiformer_v2/ocpmodels/common/registry.py - shepherd/src/shepherd/model/equiformer_v2/ocpmodels/common/utils.py - shepherd/src/shepherd/model/equiformer_v2/ocpmodels/models/base.py - shepherd/src/shepherd/model/equiformer_v2/ocpmodels/models/scn/sampling.py - shepherd/src/shepherd/model/equiformer_v2/ocpmodels/models/scn/smearing.py

Attributes¶

registry

Classes¶

`BaseModel`
`GaussianSmearing`
`LinearSigmoidSmearing`
`SiLUSmearing`
`SigmoidSmearing`

Functions¶

`CalcSpherePoints`(num_points, device)
`conditional_grad`(dec)	Identity decorator (conditional_grad is unused in ShEPhERD).

Module Contents¶

class MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.BaseModel(num_atoms=None, bond_feat_dim=None, num_targets=None)¶

Bases: torch.nn.Module

abstractmethod forward(data)¶

bond_feat_dim = None¶

num_atoms = None¶

property num_params¶

num_targets = None¶

class MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.GaussianSmearing(start=-5.0, stop=5.0, num_gaussians=50, basis_width_scalar=1.0)¶

Bases: torch.nn.Module

forward(dist)¶

coeff¶

num_output = 50¶

class MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.LinearSigmoidSmearing(start=-5.0, stop=5.0, num_sigmoid=50, basis_width_scalar=1.0)¶

Bases: torch.nn.Module

forward(dist)¶

coeff¶

num_output = 50¶

class MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.SiLUSmearing(start=-5.0, stop=5.0, num_output=50, basis_width_scalar=1.0)¶

Bases: torch.nn.Module

forward(dist)¶

act¶

fc1¶

num_output = 50¶

class MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.SigmoidSmearing(start=-5.0, stop=5.0, num_sigmoid=50, basis_width_scalar=1.0)¶

Bases: torch.nn.Module

forward(dist)¶

coeff¶

num_output = 50¶

MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.CalcSpherePoints(num_points, device)¶

MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.conditional_grad(dec)¶: Identity decorator (conditional_grad is unused in ShEPhERD).

MolecularDiffusion.modules.models.shepherd_arch.ocp_compat.registry¶