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Inference-Time Projection for Physically Valid Biomolecular Diffusion Models

Qurat-ul-ain et al.
arXiv (All) · Papers
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artificial-intelligencemachine-learning
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 app
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