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When Does Structure Help? The Information Bonus of AlphaFold2 Representations over Protein Language Models

arXiv:2606.04228v1 Announce Type: new Abstract: AI scientist systems increasingly choose biological foundation models before they choose experiments. In protein pipelines, this creates a concrete engineering and scientific question: when is the cost of structural inference worth paying over a cheaper sequence-only model? We introduce the information bonus (IB), a task-level metric that measures the linearly accessible advantage of frozen single-sequence AlphaFold2 Evoformer representations...

arXiv CS 6d ago

VelocityFM: Short-Horizon Protein Trajectory Prediction via Flow Matching in Velocity Space

Protein dynamics is fundamentally a trajectory prediction problem, but molecular dynamics (MD) simulation remains expensive and static structure predictors do not model time-ordered motion. We present VelocityFM, a short-horizon protein trajectory predictor that applies rectified flow matching in velocity space over residue frames and torsions. The model combines six Invariant Point Attention (IPA) blocks with a two-layer per-residue temporal self-attention encoder, and is trained on 710...

bioRxiv 3d ago