Data-driven design of polymers for possible use for fluorescent applications

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-10-18 DOI:10.1016/j.ssc.2025.116208

Muhammad Asif Iqbal , Jian Hu , Naeem-Ul-Haq Khan , Hany M. Mohamed , Safaa N. Abdou , Salah M. El-Bahy

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Abstract

The exploration and designing of polymers for fluorescent applications is a subject of significant interest. This study presents a novel technique for the designing of fluorescent polymers, machine learning (ML) analysis using molecular descriptors is used. Through statistical methods, the most effective molecular descriptors (features) are identified. For the prediction of photoluminescence quantum yield (PLQY), the K neighbors regressor and extra trees regressors are employed by means of these optimal descriptors. To generate a diverse set of polymers, the Breaking Retro-synthetically Interesting Chemical Substructures (BRICS) method is employed and 10,000 new polymers are generated. The selected thirty polymers are afterwards built based upon their predicted PLQY values. To acquire a comprehension about the chemicals character, the chemical similarity analysis is carried out. Further, the clustering and heatmap techniques are utilized for this purpose. This research is expected to provide valuable guidance for experimental chemists in the synthesis of efficient fluorescent polymers.

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可能用于荧光应用的聚合物的数据驱动设计

探索和设计用于荧光应用的聚合物是一个非常有趣的主题。本研究提出了一种设计荧光聚合物的新技术，利用分子描述符进行机器学习（ML）分析。通过统计方法，识别出最有效的分子描述符（特征）。对于光致发光量子产率（PLQY）的预测，采用K近邻回归量和额外树回归量作为最优描述符。为了生成多样化的聚合物，采用了打破复古合成有趣化学子结构（BRICS）方法，并生成了10,000种新聚合物。选定的30种聚合物随后根据其预测的PLQY值进行构建。为了对化学性质有一个全面的认识，进行了化学相似性分析。此外，聚类和热图技术被用于此目的。本研究将为实验化学家合成高效荧光聚合物提供有价值的指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.