AI RESEARCH
Molecular Embedding-Based Algorithm Selection in Protein-Ligand Docking
arXiv CS.LG
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ArXi:2512.02328v2 Announce Type: replace-cross Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, and protocol regimes. MolAS is a lightweight algorithm-selection model that predicts per-algorithm performance from pretrained protein and ligand embeddings using attentional pooling and a shallow residual decoder.