MolecularDiffusion.modules.models.apo2mol

Apo2Mol: apo-pocket-conditioned ligand diffusion with a co-generated pocket.

See docs/model_integrations/apo2mol/INTEGRATION_PLAN.md. Public surface:

  • ScorePosNet3D – the joint ligand + pocket diffusion model.

  • BAPNet – PMINet, the frozen interaction prior (NOT IPDiff’s).

  • log_sample_categorical() – used by the task to draw the initial uniform atom types.

Submodules