About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
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Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
AI-Powered Interface: Fully Automated Tool for LAMMPS Simulation and Analysis |
Author(s) |
Ethan Holbrook, Juan Carlos Verduzco Gastelum, Kat Nykiel, William Zummo, Alejandro Strachan |
On-Site Speaker (Planned) |
Ethan Holbrook |
Abstract Scope |
Large Language Models (LLMs) have revolutionized various fields. In science and engineering, LLMs are widely used for tasks like extracting information and data for documents and coding. Their potential is significantly enhanced by techniques like retrieval-augmented generation (RAG), which allow for greater customization and capability enhancement. In this study, we demonstrate an end-to-end research workflow where the researcher simply describes tasks in English. Beginning with a description of a molecular dynamics simulation, the workflow generates LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) input files and executes the simulations using nanoHUB infrastructure, which also indexes the results. Publication-quality plots are then generated from descriptions in English. This approach not only streamlines the workflow but also enables the researcher to focus on their domain and not on the computational aspects of running the simulation or managing and visualizing data. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |