schrodinger.application.matsci.flywheel.ldmol.diffusion package

Gaussian diffusion package for LDMol molecular generation.

Modified from OpenAI’s diffusion repos:

GLIDE: github.com/openai/glide-text2im ADM: github.com/openai/guided-diffusion IDDPM: github.com/openai/improved-diffusion

schrodinger.application.matsci.flywheel.ldmol.diffusion.create_diffusion(timestep_respacing)

Build a SpacedDiffusion instance for LDMol inference.

All diffusion hyperparameters are fixed by the pre-trained LDMol checkpoint. Only the number of sampling steps is a runtime choice.

Parameters:

timestep_respacing (str or list(int)) – Comma-separated section step counts; e.g. ‘100’ for 100 uniform steps

Return type:

SpacedDiffusion

Returns:

Configured diffusion process ready for DDIM sampling

Submodules

• schrodinger.application.matsci.flywheel.ldmol.diffusion.gaussian_diffusion module
• schrodinger.application.matsci.flywheel.ldmol.diffusion.respace module
• schrodinger.application.matsci.flywheel.ldmol.diffusion.utils module