Diffuse and Steer: Corrective Sampling for Stable 3D Molecular Diffusion

Fang Wan, Wenhan Gao, Jingxiang Qu, Yi Liu
The 5th Learning on Graphs Conference (LoG 2026)

Valid molecules occupy narrow, closely spaced regions of configuration space. Small errors during reverse diffusion can accumulate and push generated structures outside these regions. DIST (DIffuse and STeer) is a training-free correction that uses pilot samples to select promising local regions of an intermediate distribution and steer sampling toward valid molecules.

The paper evaluates DIST with EDM, GeoLDM, and RADM on QM9 and GEOM-Drugs, improving molecular stability and validity while reducing the number of reverse timesteps.