# Connecting Large Language Model Agent to High Performance Computing Resource

arXiv: https://arxiv.org/abs/2502.12280 · HTML: https://mlsanity.com/paper/2502.12280/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Placed in Web, search, and research agents, one of 16 directions in LLM agents and tool use.
- Builds on 6 of its 30 references that are in the map.
- First posted on arXiv 17 Feb 2025.

## Placed in

- LLM agents and tool use / [Web, search, and research agents](https://mlsanity.com/agents/web-search-and-research-agents/)

## Builds on (most cited first, 6 of 6)

- [Toolformer: Language Models Can Teach Themselves to Use Tools](https://mlsanity.com/paper/2302.04761/) (2023)
- [Plan-and-Solve Prompting: Improving Zero-Shot Chain-of-Thought Reasoning by Large Language Models](https://mlsanity.com/paper/2305.04091/) (2023)
- [DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding](https://mlsanity.com/paper/1909.07817/) (2019)
- [Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing](https://mlsanity.com/paper/2110.02827/) (2021)
- [Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations](https://mlsanity.com/paper/2104.04797/) (2021)
- [Optimizing adaptive sampling via Policy Ranking](https://mlsanity.com/paper/2410.15259/) (2024)

## Built on by (most cited first, 3 of 3)

- [Trusted Credentials, Untrusted Behavior: Benchmarking LLM-Agent Security in High-Performance Computing](https://mlsanity.com/paper/2607.18485/) (2026)
- [From Agent Loops to Deterministic Graphs: Execution Lineage for Reproducible AI-Native Work](https://mlsanity.com/paper/2605.06365/) (2026)
- [Multi-Agent Discovery and Resource-Aware Autonomous Exploration of Scientific Datasets](https://mlsanity.com/paper/2608.22045/) (2026)

## Abstract (arXiv)

The Large Language Model agent workflow enables the LLM to invoke tool functions to increase the performance on specific scientific domain questions. To tackle large scale of scientific research, it requires access to computing resource and parallel computing setup. In this work, we implemented Parsl to the LangChain/LangGraph tool call setup, to bridge the gap between the LLM agent to the computing resource. Two tool call implementations were set up and tested on both local workstation and HPC environment on Polaris/ALCF. The first implementation with Parsl-enabled LangChain tool node queues the tool functions concurrently to the Parsl workers for parallel execution. The second configuration is implemented by converting the tool functions into Parsl ensemble functions, and is more suitable for large task on super computer environment. The LLM agent workflow was prompted to run molecular dynamics simulations, with different protein structure and simulation conditions. These results showed the LLM agent tools were managed and executed concurrently by Parsl on the available computing resource.