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Transformers01:26

Transformers

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A device that transforms voltages from one value to another using induction is called a transformer. A transformer consists of two separate coils, or windings, wrapped around the same soft iron core. However, they are electrically insulated from each other.
The iron core has a substantial relative permeability. Therefore, the magnetic field lines generated due to the current in one winding are almost entirely confined within the core, such that the same magnetic flux permeates each turn of both...
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Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Neural circuits and neuronal pools are two of the main structures found in the nervous system. Neural circuits are networks of neurons that work together to carry out a specific task or process. They consist of interconnected neurons and glial cells, which provide structural and metabolic support.
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晶体组合变压器:用于材料的生成和修补设计的自学神经语言模型.

Lai Wei1, Qinyang Li1, Yuqi Song1,2

  • 1Department of Computer Science and Engineering, University of South Carolina, Columbia, SC, 29201, USA.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
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概括

一个新的材料填空语言模型 (BLMM) 晶体转换器使无机材料的生成设计成为可能. 这种人工智能模型学习"材料语法"以进行高效,可解释和高质量的材料发现和修改.

关键词:
在空白填充中填充空白.深度学习是一种深度学习.语言模型语言模型材料的发现发现材料的发现.材料发生器材料发生器

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科学领域:

  • 人工智能的人工智能是人工智能.
  • 材料科学 是一种材料科学.
  • 计算化学是一种计算化学.

背景情况:

  • 自主监督的神经语言模型在生物和分子序列分析方面表现出色.
  • 现有的模型往往缺乏可解释性,并且没有针对生成设计进行优化.
  • 基于口罩的预训练模型与材料设计的独特挑战作斗争.

研究的目的:

  • 介绍一种用于无机材料设计的新型概率生成模型.
  • 开发一种能够同时产生新材料和建议修改 (修饰) 的模型.
  • 在人工智能驱动的材料发现中提高解释性和数据效率.

主要方法:

  • 开发了一种填空材料语言模型 (BLMM) 晶体变压器.
  • 从自然语言处理适应的空白填写技术学习材料语法.
  • 利用无监督的变压器语言模型用于基于人工智能的生成设计.

主要成果:

  • 在产生的材料中实现了高化学有效性 (89.7%的电荷中性,84.8%的平衡电子负性).
  • 在伪随机抽样基线上表现出优越的性能.
  • 成功地应用了BLMM来发现通过密度函数理论 (DFT) 计算验证的新材料.

结论:

  • BLMM为生成材料设计提供了一种强大,可解释和数据效率高的方法.
  • 该模型通过学习化学原理来促进材料修补和兴奋剂.
  • 这项工作将无监督的变压器语言模型集成到无机材料发现中,并提供支持的网络应用程序.