/tools/e3_diffusion_for_molecules
e3_diffusion_for_molecules
ehoogeboom/e3_diffusion_for_molecules
548 stars137 forksPythonAdded February 5, 2026
summary
The e3_diffusion_for_molecules repository provides an implementation of an E(3) equivariant diffusion model for generating 3D molecular structures. It allows for training on various molecular datasets and includes tools for analyzing the properties of generated molecules.
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