Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model

Code and model release for OA-ReactDiff, a generalizied Denoising Diffusion Probabilistic Model (DDPM) for generating sets of 3D  structures (i.e., reactant, transition state, and product) in chemical reactions. OA-ReactDiff reduces the transition state search from hours/days to seconds and complemented conventional intuition-based reaction exploration with generative AI solutions that can discover surprising "unintended" reactions. A codebase under continuous development can be found at https://github.com/chenruduan/OAReactDiff. 

Update: Upload the checkpoint for the confidence model.