Abstract
The optimal assignment of Large Language Models (LLMs) to specialized roles in multi-agent systems is a significant challenge, defined by a vast combinatorial search space, expensive black-box evaluations, and an inherent trade-off between performance and cost. Current optimization methods focus on single-agent settings and lack a principled framework for this multi-agent, multi-objective problem. This thesis introduces MALBO (Multi-Agent LLM Bayesian Optimization), a systematic framework designed to automate the efficient composition of LLM-based agent teams. We formalize the assignment challenge as a multi-objective optimization problem, aiming to identify the Pareto front of configurations between task accuracy and inference cost. The methodology employs multi-objective Bayesian Optimization (MOBO) with independent Gaussian Process surrogate models. By searching over a continuous feature-space representation of the LLMs, this approach performs a sample-efficient exploration guided