Optimizing Service Operations via LLM-Powered Multi-Agent Simulation

System-level simulation is an essential tool for exploring the rapidly expanding design space of LLM serving systems, where real deployments remain costly and often infeasible. However, modern LLM serving now evolves faster than human-driven simulator development can track, and emerging workloads and mechanisms, from agentic workflows to disaggregated serving, no longer fit the monolithic simulation pipeline that existing simulators assume. Each new mechanism therefore demands an invasive rewrite, leaving a widening development gap between deployed serving systems and the simulators that model them. To close this gap, we present Simthesizer, a framework that realizes agent-driven simulator development. Simthesizer introduces a composable simulator infrastructure that uniformly expresses the complete serving workflow, including the control decisions that coordinate it, and realizes it as a unified dynamic graph in Simthesizer simulator. Synthesizer agent, a harnessed coding agent, then lowers natural-language feature requests onto this abstraction under simulator-specific guardrails and fidelity validation, evolving one shared simulator instead of building a new one for every feature. Under the same coding agent and harnesses, extensions built on Simthesizer follow a vLLM-based real system with 2.51% average throughput error, versus 6.03% for extensions built on existing simulators. On identical workloads, Simthesizer also simulates up to 284.96x and 23.19x faster than two state-of-the-art simulators, LLMServingSim2.0 and Vidur, respectively.

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.

Large language models (LLMs) have shown strong capabilities in reasoning, planning, and tool use, but many scientific and engineering tasks require more than plausible text and code generation. They require understanding how a system responds to intervention, which in practice depends on controlled experimentation. In this work, we propose a multi-agent framework that enables LLM agents to conduct controlled experiments with scientific simulation models for pharmaceutical process design. Given a user query and a baseline configuration, the system constructs a structured task representation, designs experiments, executes comparative simulation, interprets the resulting outcomes, and synthesizes evidence-based recommendations for process parameter optimization. By coupling language models with high-fidelity simulation models in an interactive agent framework, the proposed system supports reasoning through intervention, comparison, and observation. As a result, it produces more specific and actionable outputs than language-only reasoning. In an industrial application setting, this advantage is reflected in higher output specificity as well as improved user-rated correctness and helpfulness. Ablation studies and visualized case analyses further demonstrate the effectiveness and practical utility of simulation-integrated experimental reasoning.