高熵材料中的人工智能

Jiasheng Wang , Yong Zhang
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引用次数: 0

摘要

高熵材料(HEMs)是一种变革性的材料,具有卓越的性能,使其在要求苛刻的应用中具有很高的吸引力。然而,它们巨大的组成空间和复杂的元素间相互作用对传统的开发方法提出了重大挑战。人工智能(AI)和机器学习(ML)与高通量技术的集成已经成为一种强大的解决方案,彻底改变了HEMs的发现和优化。这篇综述强调了人工智能和高通量方法在医疗保健研究中的协同范例。高通量实验方法能够快速筛选多种成分,而互补的计算方法提供理论见解并加速材料特性的预测。机器学习模型,从监督学习到无监督学习,为预测材料性能、优化成分和发现新材料提供了强大的工具。生成模型和逆向设计方法进一步使具有所需性能的新型hem的创建成为可能。多目标优化框架为寻找多个性能指标之间的最佳平衡点提供了有效手段。大型语言模型处理和集成大量数据并提取关键信息,为发现复杂材料提供数据驱动的见解。将这些技术集成到一个闭环开发系统中,可以在实验数据、计算预测和机器学习模型之间进行持续反馈,从而加速hem的发现和优化,这不仅简化了对巨大组成空间的探索,而且还提供了对材料行为的多尺度见解。随着人工智能的不断发展和与新兴技术的融合,未来的HEM研究将为可持续发展带来巨大的希望,并加速其从实验室到实际应用的转化。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Artificial intelligence in high-entropy materials
High-entropy materials (HEMs) are a transformative class of materials exhibiting remarkable properties, making them highly attractive for demanding applications. However, their vast compositional space and complex inter-element interactions pose significant challenges for traditional development methods. The integration of artificial intelligence (AI) and machine learning (ML) with high-throughput techniques has emerged as a powerful solution, revolutionizing the discovery and optimization of HEMs. This review highlights the synergistic paradigm of AI and high-throughput methods in HEMs research. High-throughput experimental approaches enable rapid screening of multiple compositions, while complementary computational methods provide theoretical insights and accelerate predictions of material properties. Machine learning models, ranging from supervised learning to unsupervised learning offer robust tools for predicting material properties, optimizing compositions, and discovering new materials. Generative models and inverse design approaches further enable the creation of novel HEMs with desired properties. The multi - objective optimization framework provides an effective means to find the best balance among multiple performance indicators. Large language models process and integrate massive amounts of data and extract key information, providing data-driven insights for the discovery of complex materials. The integration of these techniques into a closed-loop development system enables continuous feedback between experimental data, computational predictions, and machine learning models, thereby accelerating the discovery and optimization of HEMs, which not only streamlines the exploration of vast compositional spaces but also provides multi-scale insights into material behavior. As AI continues to evolve and integrate with emerging technologies, the future of HEM research holds great promise for sustainable development and accelerate their translation from the laboratory to practical applications.
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