Targeted metal–organic framework discovery goes digital: machine learning’s quest from algorithms to atom arrangements

IF 23.2 2区 材料科学 Q1 MATERIALS SCIENCE, COMPOSITES
Maryam Chafiq, Abdelkarim Chaouiki, Young Gun Ko
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Abstract

The integration of metal nodes with organic linkers in structured architectures offers the prospect of creating an extensive array of metal–organic frameworks (MOFs). Although this vast pool of materials has exciting possibilities, it also presents formidable challenges. Conventional techniques are ill-equipped to handle the sheer volume of materials. Consequently, over the past few decades, researchers have devised a range of empirical, semiempirical, and purely theoretical prediction models. Despite these efforts, these models have grappled with limited universality and accuracy. The advent of machine learning (ML) driven by big data has ushered in a new era impacting various scientific domains, including chemistry and materials science. As a new field of research, MOFs have reaped substantial benefits from ML. The approach not only unravels the intricate relationships between MOF structures and their performance but also sheds light on their diverse applications. In this comprehensive review, we delve into the scientific advancements that have propelled the computational modeling of MOFs, offering readers a fresh perspective on the transformative impact of ML in reshaping the research and development of reticular chemistry. Our exploration spanned from molecular simulations to the implementation of cutting-edge ML algorithms. As we explore this new domain, we enhance our comprehension of the fundamental principles governing MOF synthesis and enable applications across various engineering disciplines. Finally, we offer a forward-looking perspective on the potential opportunities and hurdles awaiting MOF design and discovery, based on the power of big data-driven approaches.

有针对性的金属有机框架发现走向数字化:机器学习从算法到原子排列的探索
将金属节点与有机连接体整合到结构体系中,有望创造出大量的金属有机框架(MOFs)。尽管这一庞大的材料库具有令人兴奋的可能性,但同时也带来了严峻的挑战。传统技术不具备处理大量材料的能力。因此,在过去几十年里,研究人员设计了一系列经验、半经验和纯理论预测模型。尽管做出了这些努力,但这些模型的普遍性和准确性仍然有限。以大数据为驱动力的机器学习(ML)的出现开创了一个新时代,影响着包括化学和材料科学在内的各个科学领域。作为一个新的研究领域,MOFs 从 ML 中获得了巨大收益。这种方法不仅揭示了 MOF 结构与其性能之间错综复杂的关系,还揭示了它们的各种应用。在这篇综述中,我们深入探讨了推动 MOF 计算建模的科学进步,为读者提供了一个全新的视角,让读者了解 ML 在重塑网状化学研究与发展方面的变革性影响。我们的探索范围从分子模拟到尖端 ML 算法的实现。在探索这一新领域的过程中,我们加深了对管理 MOF 合成的基本原理的理解,并促成了各工程学科的应用。最后,我们基于大数据驱动方法的力量,从前瞻性的角度探讨了MOF设计和发现所面临的潜在机遇和障碍。
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来源期刊
CiteScore
26.00
自引率
21.40%
发文量
185
期刊介绍: Advanced Composites and Hybrid Materials is a leading international journal that promotes interdisciplinary collaboration among materials scientists, engineers, chemists, biologists, and physicists working on composites, including nanocomposites. Our aim is to facilitate rapid scientific communication in this field. The journal publishes high-quality research on various aspects of composite materials, including materials design, surface and interface science/engineering, manufacturing, structure control, property design, device fabrication, and other applications. We also welcome simulation and modeling studies that are relevant to composites. Additionally, papers focusing on the relationship between fillers and the matrix are of particular interest. Our scope includes polymer, metal, and ceramic matrices, with a special emphasis on reviews and meta-analyses related to materials selection. We cover a wide range of topics, including transport properties, strategies for controlling interfaces and composition distribution, bottom-up assembly of nanocomposites, highly porous and high-density composites, electronic structure design, materials synergisms, and thermoelectric materials. Advanced Composites and Hybrid Materials follows a rigorous single-blind peer-review process to ensure the quality and integrity of the published work.
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