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A Large-Scale Dataset and Benchmark: Do Protein-Ligand Models Learn Binding Sites or Just Binding Likelihood?

arXiv cs.LG · 2026-05-26 Cached

Introduces InteractBind, a large-scale dataset and benchmark for fine-grained evaluation of protein-ligand models, focusing on binding-site localization and non-covalent interaction prediction. Evaluates eight existing models and finds limited binding-site localization despite strong binary binding prediction.

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