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stat.ML2026
Isotropic Gaussian Processes Improve Vanilla Bayesian Optimization in High Dimensions
Wei-Ting Tang, Madhav Muthyala, Joel A. Paulson
High-dimensional Bayesian optimization (BO) often fits Gaussian process (GP) surrogates from far fewer observations than input dimensions. Modern Vanilla BO can perform well in thi…
stat.ML2025
Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
Madhav R. Muthyala, Farshud Sorourifar, Tianhong Tan +2
Designing molecules that must satisfy multiple, often conflicting objectives is a central challenge in molecular discovery. The enormous size of chemical space and the cost of high…