cs.AI updates on arXiv.org 07月31日 12:48
aLLoyM: A large language model for alloy phase diagram prediction
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本文介绍了一种名为aLLoyM的针对合金相图进行微调的大型语言模型,通过公开数据集和评估工具,显著提升了相图问题的解答能力,并展示了其生成新相图的能力,旨在加速新材料系统的发现。

arXiv:2507.22558v1 Announce Type: cross Abstract: Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their corresponding phase information. To develop aLLoyM, we curated question-and-answer (Q&A) pairs for binary and ternary phase diagrams using the open-source Computational Phase Diagram Database (CPDDB) and assessments based on CALPHAD (CALculation of PHAse Diagrams). We fine-tuned Mistral, an open-source pre-trained LLM, for two distinct Q&A formats: multiple-choice and short-answer. Benchmark evaluations demonstrate that fine-tuning substantially enhances performance on multiple-choice phase diagram questions. Moreover, the short-answer model of aLLoyM exhibits the ability to generate novel phase diagrams from its components alone, underscoring its potential to accelerate the discovery of previously unexplored materials systems. To promote further research and adoption, we have publicly released the short-answer fine-tuned version of aLLoyM, along with the complete benchmarking Q&A dataset, on Hugging Face.

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LLM 合金相图 材料发现 微调模型 Hugging Face
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