Khan Sartaaj Takrim, Moosavi Seyed Mohamad
Chemical Engineering & Applied Chemistry, University of Toronto, Toronto, ON, Canada.
Nat Commun. 2025 Jul 1;16(1):5642. doi: 10.1038/s41467-025-60796-0.
Every year, researchers create hundreds of thousands of new materials, each with unique structures and properties. For example, over 5000 new metal-organic frameworks (MOFs) were reported in the past year alone. While these materials are often synthesized for specific applications, they may have potential uses in entirely different domains. However, linking these new materials to their best applications remains a significant challenge. In this study, we demonstrate a multimodal approach that uses the information available as soon as a MOF is synthesized, specifically its powder X-ray diffraction pattern (PXRD) and the chemicals used in its synthesis, to predict its potential properties and uses. By self-supervised pretraining of this model on crystal structures accessible from MOF databases, our model achieves accurate predictions for various properties, across pore structure, chemistry-reliant, and quantum-chemical properties, even when small data is available. We further assess the robustness of this method in the presence of experimental measurement imperfections. Utilizing this approach, we create a synthesis-to-application map for MOFs, offering insights into optimal material classes for diverse applications. Finally, by augmenting this model with a recommendation system, we identify promising MOFs for applications that are different from the originally reported applications. We provide this tool as an open source code and a web app to accelerate the matching of new materials with their potential industrial applications.
每年,研究人员都会创造出数十万种新材料,每种材料都具有独特的结构和性能。例如,仅在过去一年就报道了5000多种新型金属有机框架材料(MOF)。虽然这些材料通常是为特定应用而合成的,但它们可能在完全不同的领域有潜在用途。然而,将这些新材料与其最佳应用联系起来仍然是一项重大挑战。在本研究中,我们展示了一种多模态方法,该方法利用MOF刚合成时可得的信息,特别是其粉末X射线衍射图谱(PXRD)及其合成中使用的化学物质,来预测其潜在性能和用途。通过在可从MOF数据库获取的晶体结构上对该模型进行自监督预训练,我们的模型即使在数据量较少的情况下,也能对各种性质进行准确预测,涵盖孔隙结构、化学相关性质和量子化学性质。我们还在存在实验测量缺陷的情况下评估了该方法的稳健性。利用这种方法,我们创建了MOF的合成到应用图谱,为不同应用的最佳材料类别提供了见解。最后,通过用推荐系统增强该模型,我们识别出了与最初报道的应用不同的、有前景的MOF应用。我们将此工具作为开源代码和网络应用程序提供,以加速新材料与其潜在工业应用的匹配。