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相关概念视频

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.6K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.6K
Intermolecular Forces03:13

Intermolecular Forces

68.9K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
68.9K
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.5K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
1.5K
Van der Waals Interactions01:24

Van der Waals Interactions

70.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
70.1K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

26.4K
26.4K
Intermolecular vs Intramolecular Forces03:00

Intermolecular vs Intramolecular Forces

95.8K
Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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机器学习用于远程系统的原子间潜力.

Yajie Ji1, Jiuyang Liang1,2, Zhenli Xu1,3

  • 1Shanghai Jiao Tong University, School of Mathematical Sciences, Shanghai 200240, China.

Physical review letters
|November 7, 2025
PubMed
概括
此摘要是机器生成的。

我们开发了一种新型的神经网络 (SOG-Net),以准确地模拟机器学习力场中的远程相互作用,用于分子模拟. 这种方法提高了复杂系统的精度和效率.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 机器学习 机器学习

背景情况:

  • 机器学习的原子间潜能为分子模拟提供了低成本的量子精度.
  • 当前的模型往往忽略了重要的远程相互作用,限制了它们的适用性.

研究的目的:

  • 引入一种新的框架,即高斯总和神经网络 (SOG-Net),用于将远程交互纳入机器学习力场.
  • 通过解决现有模型的局限性,提高分子模拟的准确性和范围.

主要方法:

  • 开发了SOG-Net,这是一种轻量级的框架,利用潜在变量学习网络来连接短距离和长距离的交互.
  • 实现了一种高效的富里埃卷积层,用于捕捉远程效应.
  • 采用高斯积乘法器和非均的快速里埃变换,以适应性衰变行为和近线性计算复杂性.

主要成果:

  • SOG-Net有效地将远程交互集成到机器学习的力量场中.
  • 该框架展示了各种远程衰变行为的适应性捕获.
  • 在训练和模拟过程中实现了接近线性的计算复杂性.

结论:

  • 在分子模拟中,SOG-Net提供了一种多功能和高效的解决方案,用于模拟分子模拟中的远程相互作用.
  • 该方法在需要准确的远程力场描述的各种系统中是有效的.