Author

M. Cagiada

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#artificial intelligence Preprint Oct 2026

Inference-Time Projection for Physically Valid Biomolecular Diffusion Models

This work treats physical validity as a constrained inference problem and introduces two closed-form projection operators applied to the diffusion model's denoised clean-coordinate estimate, an inter-chain van der Waals projection that pushes apart the most severely clashing atom pairs, and a ligand distance-geometry p...

Qurat-ul-ain, Yee Whye Teh, Charlotte M. Deane et al. · 0 citations

Preprint Jul 2026

Spectral Diffusion for Protein Dynamics

A new physics-informed representation using Fourier transforms as an inductive bias for the multiscale temporal nature of protein dynamics, DynaMode is presented, achieving strong performance across a set of ensemble-based metrics.

H. Phipps, M. Cagiada, S. Villalba et al. · 0 citations