机器学习辅助对联有机染色体的设计,光吸收和排放行为预测
Yulin Xie1, Ghulam Mustafa2, Najla AlMasoud3
1School of Physics and Electronic Information, Huanggang Normal University, Huanggang 438000, China.
概括
机器学习 (ML) 加快了用于光电子的有机染色体的设计. 这项研究确定了最佳的ML模型来预测光吸收和辐射,使得有效的材料发现没有广泛的实验.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 有机电子 有机电子
背景情况:
- 结合有机染色体对于光电子和光信号处理至关重要.
- 定制它们的光学特性需要对结构和替代物的精确控制.
- 当前的设计方法通常依赖于耗时的试错实验.
研究的目的:
- 为设计高效的有机染色体开发一种高通量计算方法.
- 使用机器学习预测有机染色体的光吸收和发射行为.
- 确定用于预测光学属性的最有效的机器学习模型.
主要方法:
- 利用机器学习 (ML) 模型来预测吸收和排放最大值.
- 采用极端梯度提升回归器和随机森林回归器.
- 使用破解复合感兴趣的化学子结构 (BRICS) 生成了10,000个有机染色体.
- 进行化学相似性分析,聚类和热图可视化.
主要成果:
- 极端梯度增强回归器被证明是预测吸收最大值的最佳方法.
- 随机森林回归器是预测排放最大值的最佳模型.
- 成功生成和分析了大量的新型有机染色体数据集.
结论:
- 机器学习为设计有机染色体提供了一种强大,高效的替代实验试错方法.
- 识别的ML模型可以准确预测关键的光学特性,促进快速的材料发现.
- 这种方法显著推进了用于光电子应用的有机材料的设计.
更多相关视频
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
8.4K
07:11ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
2.4K
相关概念视频
01:32UV–Vis Spectroscopy of Conjugated Systems
6.9K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent...
One of the factors influencing λmax is the extent...
6.9K
01:29UV–Vis Spectroscopy: Woodward–Fieser Rules
24.1K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given...
24.1K
01:26Photochemical Electrocyclic Reactions: Stereochemistry
1.8K
The absorption of UV–visible light by conjugated systems causes the promotion of an electron from the ground state to the excited state. Consequently, photochemical electrocyclic reactions proceed via the excited-state HOMO rather than the ground-state HOMO. Since the ground- and excited-state HOMOs have different symmetries, the stereochemical outcome of electrocyclic reactions depends on the mode of activation; i.e., thermal or photochemical.
Selection Rules: Photochemical Activation
Selection Rules: Photochemical Activation
1.8K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
1.4K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.4K
01:30UV–Vis Spectrum
1.1K
When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
The UV–Vis spectrum of a molecule is the plot of its absorbance versus wavelength. The plot is drawn by taking molar...
1.1K
01:42The Antenna Complex
6.0K
Plants and other photosynthetic organisms comprise pigments capable of absorption of direct sunlight. These pigments are present in the reaction center - the main site of photochemical reactions as well as in the antenna complex. Under average light conditions, the rate at which reaction center pigments absorb light is far below the electron transport chain's capacity. As a result, the reaction center alone cannot provide enough energy to drive photosynthesis. The photosynthetic efficiency...
6.0K