/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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