MolecularDiffusion.modules.models.gcdm¶
GCDM (Geometry-Complete Diffusion Model) backbone.
Ported from https://github.com/BioinfoMachineLearning/bio-diffusion
(commit a328950c5d23ed4333df9a10830913450d9d71a9), which in turn adapts
GCPNet (https://github.com/BioinfoMachineLearning/GCPNet).
Reference: Morehead, A. & Cheng, J. Geometry-complete diffusion for 3D molecule generation and optimization. Communications Chemistry 7(1), 150 (2024). https://doi.org/10.1038/s42004-024-01233-z
Only the denoiser is ported. The diffusion objective, noise schedule and
sampler are the platform’s existing
modules.models.en_diffusion.EnVariationalDiffusion /
modules.tasks.diffusion.GeomMolecularGenerative, which are
mathematically identical to GCDM’s own EDM re-implementation.