Multi-Agent System Search via Active Substructure-aware Policy Optimization

LLMs enable multi-agent systems (MAS) to tackle complex tasks, but manually designing agent roles, prompts, and communication structures requires substantial expertise and effort. This motivates learning policies that construct query-specific MAS from execution reward. Existing approaches typically train these policies by repeatedly traversing a fixed set of training queries and assigning rewards at the workflow level. However, this overlooks differences in queries' evolving learning potential and obscures which substructures improve solution quality. In this paper, we propose Active Substructure-aware Policy Optimization (ASPO), a RL framework for query-level MAS search. ASPO introduces an Adaptive Query-Selection Mechanism (AQSM) that focuses training on queries at the policy's competence boundary: those it can solve but not yet reliably. A complementary discovery mechanism widens architectural exploration for hard queries, helping distinguish insufficient exploration from operator capability limits. Beyond query selection, ASPO introduces substructure-level rewards that measure output-quality gains within each action's descendant subgraph. These rewards guide proximal policy optimization to reinforce useful architectural refinements and discourage redundant or harmful computation. Together, these mechanisms prioritize learnable queries and provide fine-grained feedback for learning effective MASs. Across six benchmarks spanning mathematical reasoning, general question answering, and code generation, ASPO ranks first on every benchmark against twelve baselines.