/tools/OAReactDiff

OAReactDiff

chenruduan/OAReactDiff

143 stars33 forksPythonAdded February 5, 2026
summary

OAReactDiff is a diffusion-based generative model designed to generate 3D chemical reactions efficiently. It accelerates the search for transition states and explores new chemical reactions, making it a significant contribution to molecular design and optimization.

description

An object-aware diffusion model for generating chemical reactions

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