Inference-Time Projection for Physically Valid Biomolecular Diffusion Models

Excerpt

arXiv:2610.07037v1 Announce Type: cross Abstract: AlphaFold 3-style cofolding models predict biomolecular complexes with high structural accuracy, yet a large fraction of their outputs are physically invalid: chains overlap at interfaces, ligand bond lengths and angles are distorted, rings are non-planar, and stereocentres are inverted. Current approaches either steer the sampler with physics-informed potentials, which multiplies sampling cost and memory overhead making inference impossible on l