arXiv:2409.14473cs.CEcs.CL2024-09被引 10

用自然语言指令生成目标性能的微观结构,降低材料设计门槛。

A Large Language Model and Denoising Diffusion Framework for Targeted Design of Microstructures with Commands in Natural Language

  • 结合大模型与去噪扩散模型,将自然语言转为微观结构设计
  • 在非线性超弹性微结构数据库上实现目标性能生成
  • 适合材料、机械领域研究者快速探索新结构

微观结构对材料宏观性能至关重要,广泛应用于合金设计、微型机电系统及组织工程等领域。尽管已有计算框架用于捕捉微观结构与材料行为之间的复杂关系,但其依赖专业领域知识和复杂算法,应用门槛高。为此,我们提出一种融合自然语言处理(NLP)、大语言模型(LLM)与去噪扩散概率模型(DDPM)的框架,支持通过直观的自然语言命令进行微观结构设计。该框架利用预训练大模型进行上下文数据增强,生成并扩展多样化的微结构描述数据集;通过重训练的命名实体识别(NER)模型从用户输入中提取关键微结构特征,并由DDPM生成具备目标力学性能与拓扑特性的微结构。框架中的NLP与DDPM组件模块化,支持独立训练与验证,可灵活适配不同数据集与应用场景。采用代理模型系统对生成样本按目标性能匹配度进行排序与筛选。在非线性超弹性微结构数据库上验证了该框架作为直观逆向设计原型的有效性。

原文摘要 · Abstract (English)

Microstructure plays a critical role in determining the macroscopic properties of materials, with applications spanning alloy design, MEMS devices, and tissue engineering, among many others. Computational frameworks have been developed to capture the complex relationship between microstructure and material behavior. However, despite these advancements, the steep learning curve associated with domain-specific knowledge and complex algorithms restricts the broader application of these tools. To lower this barrier, we propose a framework that integrates Natural Language Processing (NLP), Large Language Models (LLMs), and Denoising Diffusion Probabilistic Models (DDPMs) to enable microstructure design using intuitive natural language commands. Our framework employs contextual data augmentation, driven by a pretrained LLM, to generate and expand a diverse dataset of microstructure descriptors. A retrained NER model extracts relevant microstructure descriptors from user-provided natural language inputs, which are then used by the DDPM to generate microstructures with targeted mechanical properties and topological features. The NLP and DDPM components of the framework are modular, allowing for separate training and validation, which ensures flexibility in adapting the framework to different datasets and use cases. A surrogate model system is employed to rank and filter generated samples based on their alignment with target properties. Demonstrated on a database of nonlinear hyperelastic microstructures, this framework serves as a prototype for accessible inverse design of microstructures, starting from intuitive natural language commands.

材料设计自然语言扩散模型逆向设计

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