3 papers
cs.LG2026
GeoPAS: Geometric Probing for Algorithm Selection in Continuous Black-Box Optimization
Jiabao Brad Wang, Xiang Shi, Yiliang Yuan +1
Automated algorithm selection for continuous black-box optimization depends on representing problem information under limited probing and selecting solvers under heavy-tailed perfo…
q-bio.QM2025
Molecular Embedding-Based Algorithm Selection in Protein-Ligand Docking
Jiabao Brad Wang, Siyuan Cao, Hongxuan Wu +2
Selecting an effective docking algorithm is highly context-dependent, and no single method performs reliably across structural, chemical, and protocol regimes. MolAS is a lightweig…
cs.AI2025
MC-GNNAS-Dock: Multi-criteria GNN-based Algorithm Selection for Molecular Docking
Siyuan Cao, Hongxuan Wu, Jiabao Brad Wang +2
Molecular docking is a core tool in drug discovery for predicting ligand-target interactions. Despite the availability of diverse search-based and machine learning approaches, no s…