Author

Raymundo Arróyave

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Preprint Sep 2026

Portfolio-Based Constrained Multi-Objective Bayesian Optimization for Materials Design

Materials discovery and design campaigns can be formulated as constrained multi-objective Bayesian optimization (CMOBO) problems, within which each experimental decision negotiates between two coupled but competing goals: discovering feasible candidates and refining the underlying Pareto front. Here we recast acquisiti...

S. Sinha, Christofer Hardcastle, Robert Robinson et al. · 0 citations

#artificial intelligence Preprint Oct 2026

Agentic Resource Allocation for Batch Multi-Objective Bayesian Optimization in Autonomous Materials Discovery

The discovery and development of advanced materials is a challenging process constrained by the high time and monetary costs of synthesis, processing, and characterization. The underlying design spaces can be enormous, often with multiple competing objectives. Bayesian optimization (BO) provides a principled approach f...

Robert Robinson, S. P. Padhy, S. Sinha et al. · 0 citations