# Multi-Agent Collaboration for Automated Design Exploration on High Performance Computing Systems

arXiv: https://arxiv.org/abs/2603.11515 · HTML: https://mlsanity.com/paper/2603.11515/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Placed in Multimodal and embodied agents, one of 16 directions in LLM agents and tool use.
- Builds on 34 of its 69 references that are in the map.
- First posted on arXiv 12 Mar 2026.

## Placed in

- LLM agents and tool use / [Multimodal and embodied agents](https://mlsanity.com/agents/multimodal-and-embodied-agents/)

## Builds on (most cited first, 30 of 34)

- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [Chain-of-Thought Prompting Elicits Reasoning in Large Language Models](https://mlsanity.com/paper/2201.11903/) (2022)
- [ReAct: Synergizing Reasoning and Acting in Language Models](https://mlsanity.com/paper/2210.03629/) (2022)
- [Reflexion: Language Agents with Verbal Reinforcement Learning](https://mlsanity.com/paper/2303.11366/) (2023)
- [Toolformer: Language Models Can Teach Themselves to Use Tools](https://mlsanity.com/paper/2302.04761/) (2023)
- [Generative Agents: Interactive Simulacra of Human Behavior](https://mlsanity.com/paper/2304.03442/) (2023)
- [Self-Refine: Iterative Refinement with Self-Feedback](https://mlsanity.com/paper/2303.17651/) (2023)
- [Tree of Thoughts: Deliberate Problem Solving with Large Language Models](https://mlsanity.com/paper/2305.10601/) (2023)
- [Voyager: An Open-Ended Embodied Agent with Large Language Models](https://mlsanity.com/paper/2305.16291/) (2023)
- [AutoGen: Enabling Next-Gen LLM Applications via Multi-Agent Conversation](https://mlsanity.com/paper/2308.08155/) (2023)
- [ToolLLM: Facilitating Large Language Models to Master 16000+ Real-world APIs](https://mlsanity.com/paper/2307.16789/) (2023)
- [MetaGPT: Meta Programming for A Multi-Agent Collaborative Framework](https://mlsanity.com/paper/2308.00352/) (2023)
- [Improving Factuality and Reasoning in Language Models through Multiagent Debate](https://mlsanity.com/paper/2305.14325/) (2023)
- [CAMEL: Communicative Agents for "Mind" Exploration of Large Language Model Society](https://mlsanity.com/paper/2303.17760/) (2023)
- [Gorilla: Large Language Model Connected with Massive APIs](https://mlsanity.com/paper/2305.15334/) (2023)
- [ChatDev: Communicative Agents for Software Development](https://mlsanity.com/paper/2307.07924/) (2023)
- [AlphaEvolve: A coding agent for scientific and algorithmic discovery](https://mlsanity.com/paper/2506.13131/) (2025)
- [Reasoning with Language Model is Planning with World Model](https://mlsanity.com/paper/2305.14992/) (2023)
- [Galactica: A Large Language Model for Science](https://mlsanity.com/paper/2211.09085/) (2022)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [AgentVerse: Facilitating Multi-Agent Collaboration and Exploring Emergent Behaviors](https://mlsanity.com/paper/2308.10848/) (2023)
- [SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models](https://mlsanity.com/paper/2307.10635/) (2023)
- [InterCode: Standardizing and Benchmarking Interactive Coding with Execution Feedback](https://mlsanity.com/paper/2306.14898/) (2023)
- [Building Cooperative Embodied Agents Modularly with Large Language Models](https://mlsanity.com/paper/2307.02485/) (2023)
- [Generating CAD Code with Vision-Language Models for 3D Designs](https://mlsanity.com/paper/2410.05340/) (2024)
- [Barbarians at the Gate: How AI is Upending Systems Research](https://mlsanity.com/paper/2510.06189/) (2025)
- [Are LLMs Ready for Real-World Materials Discovery?](https://mlsanity.com/paper/2402.05200/) (2024)
- [Enabling Machine Learning-Ready HPC Ensembles with Merlin](https://mlsanity.com/paper/1912.02892/) (2019)

## Built on by (most cited first, 1 of 1)

- [Hierarchical Server Architecture for Agentic Science](https://mlsanity.com/paper/2608.05332/) (2026)

## Abstract (arXiv)

Today's scientific challenges, from climate modeling to Inertial Confinement Fusion design to novel material design, require exploring huge design spaces. In order to enable high-impact scientific discovery, we need to scale up our ability to test hypotheses, generate results, and learn from them rapidly. We present MADA (Multi-Agent Design Assistant), a Large Language Model (LLM) powered multi-agent framework that coordinates specialized agents for complex design workflows. A Job Management Agent (JMA) launches and manages ensemble simulations on HPC systems, a Geometry Agent (GA) generates meshes, and an Inverse Design Agent (IDA) proposes new designs informed by simulation outcomes. While general purpose, we focus development and validation on Richtmyer--Meshkov Instability (RMI) suppression, a critical challenge in Inertial Confinement Fusion. We evaluate on two complementary settings: running a hydrodynamics simulations on HPC systems, and using a pre-trained machine learning surrogate for rapid design exploration. Our results demonstrate that the MADA system successfully executes iterative design refinement, automatically improving designs toward optimal RMI suppression with minimal manual intervention. Our framework reduces cumbersome manual workflow setup, and enables automated design exploration at scale. More broadly, it demonstrates a reusable pattern for coupling reasoning, simulation, specialized tools, and coordinated workflows to accelerate scientific discovery.