MolecularDiffusion.modules.models.oareactdiff

OA-ReactDiff: object-aware SE(3) diffusion over reactant / TS / product.

Duan, Du, Jia & Kulik, Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model, Nature Computational Science 2023. Ported from https://github.com/chenruduan/OAReactDiff at commit 543aaa8 (MIT).

The package holds the network and the diffusion process only. Its data layer lives in data/component/oareactdiff_data.py (beside the shared reaction_data.py container) and its task in modules/tasks/diffusion_oareactdiff.py.

See docs/model_integrations/oareactdiff/INTEGRATION_PLAN.md.

Submodules