Zheng Xiaoyang, Watanabe Ikumu, Paik Jamie, Li Jingjing, Guo Xiaofeng, Naito Masanobu
Center for Basic Research on Materials, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, 305-0047, Japan.
Reconfigurable Robotics Laboratory, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, 1015, Switzerland.
Small. 2024 Sep;20(37):e2402685. doi: 10.1002/smll.202402685. Epub 2024 May 21.
Designing novel materials is greatly dependent on understanding the design principles, physical mechanisms, and modeling methods of material microstructures, requiring experienced designers with expertise and several rounds of trial and error. Although recent advances in deep generative networks have enabled the inverse design of material microstructures, most studies involve property-conditional generation and focus on a specific type of structure, resulting in limited generation diversity and poor human-computer interaction. In this study, a pioneering text-to-microstructure deep generative network (Txt2Microstruct-Net) is proposed that enables the generation of 3D material microstructures directly from text prompts without additional optimization procedures. The Txt2Microstruct-Net model is trained on a large microstructure-caption paired dataset that is extensible using the algorithms provided. Moreover, the model is sufficiently flexible to generate different geometric representations, such as voxels and point clouds. The model's performance is also demonstrated in the inverse design of material microstructures and metamaterials. It has promising potential for interactive microstructure design when associated with large language models and could be a user-friendly tool for material design and discovery.
新型材料的设计在很大程度上依赖于对材料微观结构的设计原则、物理机制和建模方法的理解,这需要经验丰富且具备专业知识的设计师,以及经过多轮反复试验。尽管深度生成网络的最新进展使得材料微观结构的逆向设计成为可能,但大多数研究都涉及属性条件生成,并且专注于特定类型的结构,导致生成的多样性有限,人机交互性较差。在本研究中,提出了一种开创性的文本到微观结构深度生成网络(Txt2Microstruct-Net),它能够直接根据文本提示生成三维材料微观结构,而无需额外的优化程序。Txt2Microstruct-Net模型在一个大型微观结构-标题配对数据集上进行训练,该数据集可使用所提供的算法进行扩展。此外,该模型具有足够的灵活性,可以生成不同的几何表示形式,如体素和点云。该模型的性能还在材料微观结构和超材料的逆向设计中得到了验证。当与大语言模型结合时,它在交互式微观结构设计方面具有广阔的潜力,并且可能成为材料设计和发现的用户友好工具。