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Benchmarking Peptide-Protein Affinity Prediction Across Peptide and Target Shifts

arXiv · AI, language, vision and robotics · article · Aug 31, 2026 · UTC

Peptide-protein affinity models are often evaluated with a single data split, obscuring whether they interpolate among measurements for observed targets or generalize across peptide or target shifts. We integrated three sources of quantitative peptide-protein binding data to obtain 11,349 deduplicated pairs and benchmarked ten peptide representations, ESM-2 protein embeddings, and six regressors under peptide-similarity, within-target, and leave-target-out partitions. Across 60 matched representation-regressor configurations, mean test Spearman correlations were 0.462, 0.669, and 0.530, respec

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