3 accepted papers
Protein function relies on dynamic conformational ensembles, yet current generative models like AlphaFold3 (AF3) often fail to produce ensembles that match experimental data. Recent experiment-guided generators attempt to address this by steering the reverse diffusion process. However, these methods…
The local structure of a protein strongly impacts its function and interactions with other molecules. Representing local biomolecular environments remains a key challenge while applying machine learning approaches over protein structures. The structural and chemical variability of these environments…
Proteins exist as a dynamic ensemble of multiple conformations, and these motions are often crucial for their functions. However, current structure prediction methods predominantly yield a single conformation, overlooking the conformational heterogeneity revealed by diverse experimental modalities.…