Generation of library of dyes for photovoltaic applications: A machine learning assisted framework

IF 4.1 3区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Photochemistry and Photobiology A-chemistry Pub Date : 2024-09-27 DOI:10.1016/j.jphotochem.2024.116053

Nafees Ahmad , Bandar R. Alsehli , Asif Mahmood , Yingping Zou

引用次数: 0

Abstract

The generation of a comprehensive library of dyes and the prediction of their properties is a critical task in the development of novel materials for various applications. This paper presents a machine learning-assisted framework designed to streamline this process by using the power of machine learning. The ultraviolet–visible (UV–Vis) absorption maxima of dyes are predicted using multiple models, Random Forest model has emerged as the most effective. A library of 10,000 dyes is generated and evaluated based on the predicted absorption maxima values, resulting in the selection of 30 promising dyes. An assessment of synthetic accessibility has shown that most of the selected dyes can be synthesized with relative ease. Our proposed farmwork has potential to reduce the need for extensive experimental synthesis and testing.

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生成光伏应用染料库：机器学习辅助框架

生成一个全面的染料库并预测其特性，是为各种应用开发新型材料的一项关键任务。本文提出了一个机器学习辅助框架，旨在利用机器学习的力量简化这一过程。使用多种模型预测染料的紫外-可见（UV-Vis）吸收最大值，其中随机森林模型最为有效。根据预测的最大吸收值，生成了一个包含 10,000 种染料的库，并对其进行了评估，最终选出了 30 种有前途的染料。对合成可得性的评估表明，大多数被选中的染料都可以比较容易地合成。我们建议的农场工作有可能减少对大量实验合成和测试的需求。

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

Journal of Photochemistry and Photobiology A-chemistry 化学-物理化学

CiteScore

7.90

自引率

7.00%

发文量

580

审稿时长

48 days

期刊介绍： JPPA publishes the results of fundamental studies on all aspects of chemical phenomena induced by interactions between light and molecules/matter of all kinds. All systems capable of being described at the molecular or integrated multimolecular level are appropriate for the journal. This includes all molecular chemical species as well as biomolecular, supramolecular, polymer and other macromolecular systems, as well as solid state photochemistry. In addition, the journal publishes studies of semiconductor and other photoactive organic and inorganic materials, photocatalysis (organic, inorganic, supramolecular and superconductor). The scope includes condensed and gas phase photochemistry, as well as synchrotron radiation chemistry. A broad range of processes and techniques in photochemistry are covered such as light induced energy, electron and proton transfer; nonlinear photochemical behavior; mechanistic investigation of photochemical reactions and identification of the products of photochemical reactions; quantum yield determinations and measurements of rate constants for primary and secondary photochemical processes; steady-state and time-resolved emission, ultrafast spectroscopic methods, single molecule spectroscopy, time resolved X-ray diffraction, luminescence microscopy, and scattering spectroscopy applied to photochemistry. Papers in emerging and applied areas such as luminescent sensors, electroluminescence, solar energy conversion, atmospheric photochemistry, environmental remediation, and related photocatalytic chemistry are also welcome.