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Updated: May 26, 2025

Statistical Modelling of Cortical Connectivity Using Non-invasive Electroencephalograms
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Statistical Modelling of Cortical Connectivity Using Non-invasive Electroencephalograms

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使用神经网络和经典机器学习算法,寻找密度函数理论和哈特里-福克计算结果之间的相关性

Saadiallakh Normatov1, Pavel V Nesterov1, Timur A Aliev1

  • 1Infochemistry Scientific Center, ITMO University, St. Petersburg 191002, Russia.

ACS omega
|February 24, 2025
PubMed
概括

机器学习模型可以预测超分子结构的量子化学输出. 能量属性显示出良好的预测准确度,而使用这些计算化学方法的二极点时刻不太可预测.

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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Dimensional analysis simplifies complex physical problems and guides experimental investigations, but it does not provide complete solutions. It identifies the dimensionless groups that influence a phenomenon, but experimental data is needed to establish the specific relationships and validate theoretical predictions.
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