Machine Learned Structure-Property Correlation Between Nanohelices and Circular Dichroism

IF 8 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Juanshu Wu, Yingming Pu, Jin Wang, Bing Gu, Xin Chen, Hongyu Chen
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Abstract

Rational design of chiral nanostructures with desired Circular Dichroism (CD) spectra requires a quantitative structure-property relationship, which has so far been unavailable. Using a data-driven method, the aim is to establish such a relationship for nanohelices, a prevalent structural element of chiral nanostructures. Given the challenges in synthesizing nanohelices and separating racemic mixtures, obtaining extensive CD data has been difficult. Instead, CD spectra of 1260 nanohelices are stimulated using finite-difference time-domain method. This dataset is used to train a convolutional neural network that can accurately predict the CD spectra using a few key structural parameters such as pitch and curl. Moreover, an inverse design model is developed that can generate the right helix with the desired CD. To establish quantitative relationships, Shapley Additive explanations analysis and case studies are devised for the prediction model. The algorithm efficiently analyzes the structure-property correlation, revealing the specific degrees of structural influence on the spectroscopic characteristics. Furthermore, the neural-network-based model can be extended via transfer learning to predict CD spectra of nanohelices made of other noble metals (Ag, Cu). It is believed that AI-based approaches can significantly broaden the scope of wet-chemistry nanosynthesis and computational techniques in the design of chiral nanostructures.

Abstract Image

机器学习纳米螺旋与环二色性之间的结构-性能相关性
合理设计具有理想圆二色性(CD)光谱的手性纳米结构需要一个定量的结构-性质关系,这是迄今为止无法获得的。使用数据驱动的方法,目的是建立纳米螺旋的这种关系,纳米螺旋是手性纳米结构中普遍存在的结构元素。考虑到合成纳米螺旋和分离外消旋混合物的挑战,获得广泛的CD数据一直很困难。采用时域有限差分法对1260纳米螺旋的CD谱进行了模拟。该数据集用于训练卷积神经网络,该网络可以使用几个关键的结构参数(如俯仰和旋度)准确预测CD光谱。此外,建立了一个逆设计模型,该模型可以生成具有所需CD的右螺旋。为了建立定量关系,对预测模型进行了Shapley Additive解释分析和案例研究。该算法有效地分析了结构-性能相关性,揭示了结构对光谱特性的具体影响程度。此外,基于神经网络的模型可以通过迁移学习扩展到预测由其他贵金属(Ag, Cu)制成的纳米螺旋的CD光谱。基于人工智能的方法可以显著拓宽湿化学纳米合成和计算技术在手性纳米结构设计中的应用范围。
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来源期刊
Advanced Optical Materials
Advanced Optical Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-OPTICS
CiteScore
13.70
自引率
6.70%
发文量
883
审稿时长
1.5 months
期刊介绍: Advanced Optical Materials, part of the esteemed Advanced portfolio, is a unique materials science journal concentrating on all facets of light-matter interactions. For over a decade, it has been the preferred optical materials journal for significant discoveries in photonics, plasmonics, metamaterials, and more. The Advanced portfolio from Wiley is a collection of globally respected, high-impact journals that disseminate the best science from established and emerging researchers, aiding them in fulfilling their mission and amplifying the reach of their scientific discoveries.
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