4 papers
Provable Accelerated Bayesian Optimization with Knowledge Transfer
Haitao Lin, Boxin Zhao, Mladen Kolar +1
We study how to accelerate Bayesian optimization (BO) on a target task by transferring historical knowledge from related source tasks. Existing work on BO with knowledge transfer e…
Multi-Objective Coverage via Constraint Active Search
Zakaria Shams Siam, Xuefeng Liu, Chong Liu
In this paper, we formulate the new multi-objective coverage (MOC) problem where our goal is to identify a small set of representative samples whose predicted outcomes broadly cove…
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…
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches
Xuefeng Liu, Songhao Jiang, Xiaotian Duan +14
Protein-ligand binding is the process by which a small molecule (drug or inhibitor) attaches to a target protein. Binding affinity, which characterizes the strength of biomolecular…