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構造・機能材料

PublicationsNIMS affiliated publications since 2004.

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Research Center for Structural Materials
Title

Simple implementation examples of agent AI on free energy calculation and phase-field simulation

Keywords

generative AI, LLM, Gibbs energy, Phase-field method, Jarzynski equality

Overview

With the development of an environment that equips large language models with tools, chat-type artificial intelligence (AI) is currently shifting to agent-type AI. Although building an agent AI with complex behavior is an important issue, a method for easily implementing simple agent AI is also useful in materials research. The objectives of this study are to demonstrate the usefulness of simple agent AI codes, and to distribute them as supplemental materials. The key points are summarized as follows. (1) Using Gibbs energy calculations as an example, we demonstrated a simple method for constructing agent AI, including explanation and distribution of the python code. (2) We applied this method to a scratch code development of phase-field simulation, and the template python code was also distributed. (3) Using the simple agent AI technique, we were able to easily verify that the Jarzynski equality is applicable for the diffusion behavior in diffusion couple, which provides a new approach for directly evaluating free energy change from diffusion flux information.

Novelty and originality

Using Gibbs energy calculations and diffusion simulations as examples, we demonstrated the implementation method and usefulness of simple agent AI, where sample python codes are distributed as supplemental materials. Research applying the Jarzinski equality to diffusion couple is likely the first attempt.

Details

image

A diagram illustrating an AI agent that calculates the Gibbs energy of Fe-Cr alloy. The AI agent acts as an intermediary between the LLM and the tool. Therefore, researchers can easily build an AI agent by setting their own custom code in the tool part.

Summary

For further details on this topic, please refer to the following paper.

Toshiyuki Koyama, Yusuke Matsuoka, Akimitsu Ishii. ”Simple implementation examples of agent AI on free energy calculation and phase-field simulation," Science and Technology of Advanced Materials: Methods, (2025) 2601436.
DOI: 10.1080/27660400.2025.2601436

The original python codes explained in the article are available online at https://doi.org/10.1080/27660400.2025.
The same python codes can also be downloaded from GitHub homepage of https://github.com/ts-koyama/. The key point is that anyone can build AI agents relatively easily in their own research environment, without needing a specialized computing environment.

この機能は所内限定です。
この機能は所内限定です。

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