4 papers
TRACE: Adaptive Trust-Region Bayesian Optimization for Open-Ended Molecular Design
Madhav R. Muthyala, Mahsa Askari, Farshud Sorourifar +3
Optimizing molecules under small evaluation budgets requires deciding both where in chemical space to search and which candidate within that region to evaluate. We introduce Trust…
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…
Bayesian Optimization of Partially Known Systems using Hybrid Models
Eike Cramer, Luis Kutschat, Oliver Stollenwerk +2
Bayesian optimization (BO) has gained attention as an efficient algorithm for black-box optimization of expensive-to-evaluate systems, where the BO algorithm iteratively queries th…
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…