2 papers
q-bio.QM2026
Protein Thoughts: Interpretable Reasoning with Tree of Thoughts and Embedding-Space Flow Matching for Protein-Protein Interaction Discovery
Kingsley Yeon, Xuefeng Liu, Promit Ghosal
Protein-protein interactions (PPIs) govern nearly all cellular processes, yet computational methods for identifying binding partners typically produce ranked predictions without me…
cs.LG2026
Regime-Adaptive Bayesian Optimization via Dirichlet Process Mixtures of Gaussian Processes
Yan Zhang, Xuefeng Liu, Sipeng Chen +3
Standard Bayesian Optimization (BO) assumes uniform smoothness across the search space an assumption violated in multi-regime problems such as molecular conformation search through…