Design and Tuning of Multi-Agent Systems Using Bayesian Evolutionary Optimization

Automated evolution of Multi-Agent Systems (MAS) holds significant potential for reducing the manual effort required to design and optimize LLM-based agent architectures. However, extant search-based paradigms face a fundamental trade-off, where an expanded optimization scope exacerbates evolutionary instability, while discrete branch-and-discard search isolates insights across lineages. To address these limitations, we propose a continuous, data-driven optimization paradigm built upon a unified ReAct-based infrastructure that reconciles a broad optimization scope with operational stability. Under this paradigm, we present OptiMAS, a task-agnostic agentic optimizer that leverages textual interaction trajectories and task feedback as loss signals for end-to-end MAS evolution. Equipped with a novel dual-track memory mechanism, OptiMAS sustains performance improvement over extended optimization horizons. Evaluation on four heterogeneous agentic benchmarks with three varying scale and accessibility LLM backbones, demonstrates that OptiMAS consistently achieves competitive or superior accuracy relative to both domain-specialized hand-crafted systems and existing evolutionary methods. Our work establishes a practical milestone toward robust, automated MAS evolution.

Multi-agent systems (MAS) have emerged as a promising paradigm for solving complex tasks. Recent work has explored self-evolving MAS that automatically optimize agent capabilities or communication topologies. However, existing methods either learn a topology that remains fixed at inference time or adapt only the topology or capability during inference. We empirically and theoretically show that effective test-time evolution requires jointly adapting both axes, but on different time scales: capabilities should update rapidly to handle emerging subtasks, while the topology should evolve more slowly to preserve coordination stability. We then introduce TacoMAS, a test-time co-evolution framework for dynamic MAS. TacoMAS formulates MAS inference as a task of online graph adaptation, where nodes represent agents with role-specific capabilities and edges define their communication topology. During inference, a fast capability loop updates agent expertise using trajectory-level feedback, while a slow meta-LLM-driven topology loop performs agents' birth-death operations on MAS, including edge edit, agent addition, and agent removal. We further show that this fast-slow design drives MAS evolution toward a task-conditioned stable equilibrium. Experiments on four benchmarks demonstrate that TacoMAS outperforms nearly 20 multi-agent baselines, achieving an average improvement of 13.3% over the strongest baseline. The codes are released at https://github.com/chenxu2-gif/TacoMAS-MultiAgent.

Large Language Models (LLMs) have achieved great success in many real-world applications, especially the one serving as the cognitive backbone of Multi-Agent Systems (MAS) to orchestrate complex workflows in practice. Since many deployment scenarios preclude MAS workflow modifications and its performance is highly sensitive to the input prompts, prompt optimization emerges as a more natural approach to improve its performance. However, real-world prompt optimization for MAS is impeded by three key challenges: (1) the need of sample efficiency due to prohibitive evaluation costs, (2) topology-induced coupling among prompts, and (3) the combinatorial explosion of the search space. To address these challenges, we introduce MASPOB (Multi-Agent System Prompt Optimization via Bandits), a novel sample-efficient framework based on bandits. By leveraging Upper Confidence Bound (UCB) to quantify uncertainty, the bandit framework balances exploration and exploitation, maximizing gains within a strictly limited budget. To handle topology-induced coupling, MASPOB integrates Graph Neural Networks (GNNs) to capture structural priors, learning topology-aware representations of prompt semantics. Furthermore, it employs coordinate ascent to decompose the optimization into univariate sub-problems, reducing search complexity from exponential to linear. Extensive experiments across diverse benchmarks demonstrate that MASPOB achieves state-of-the-art performance, consistently outperforming existing baselines.