MolecularDiffusion.modules.models.shepherd_arch

ShEPhERD model architecture ported into MolecularDiffusion.

This package contains the ShEPhERD (Shape, Electrostatics, and Pharmacophores for Drug Design) multi-modal denoiser architecture, adapted to use MolecularDiffusion’s own equiformer_v2 layers.

Submodules

• MolecularDiffusion.modules.models.shepherd_arch.egnn
• MolecularDiffusion.modules.models.shepherd_arch.equiformer_operations
• MolecularDiffusion.modules.models.shepherd_arch.equiformer_v2_encoder
• MolecularDiffusion.modules.models.shepherd_arch.inference
• MolecularDiffusion.modules.models.shepherd_arch.model
• MolecularDiffusion.modules.models.shepherd_arch.ocp_compat
• MolecularDiffusion.modules.models.shepherd_arch.utils