Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

45
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
45
Continuous Charge Distributions01:17

Continuous Charge Distributions

6.8K
Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
6.8K
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

75
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
75
Equations of Motion: Rectangular Coordinates and Cylindrical Coordinates01:21

Equations of Motion: Rectangular Coordinates and Cylindrical Coordinates

304
Understanding the motion of particles is a fundamental aspect of classical mechanics, and the choice of the coordinate system plays a pivotal role in unraveling the complexities of their dynamics.
When a particle moves relative to an inertial frame, the equations of motion can be expressed using rectangular components. If the motion is confined to the x-y plane, the equations having the x and y coordinates only can be used to simplify the mathematical representation.
However, when particles...
304
Simplified Synchronous Machine Model01:30

Simplified Synchronous Machine Model

204
The Synchronous Machine Model is a fundamental tool in analyzing and ensuring the transient stability of power systems. This model simplifies the representation of a synchronous machine under balanced three-phase positive-sequence conditions, assuming constant excitation and ignoring losses and saturation. The model is pivotal for understanding the behavior of synchronous generators connected to a power grid, particularly during transient events.
In this model, each generator is connected to a...
204
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

582
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
582

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Inverse Design of Amorphous Materials With Targeted Properties.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

Planar structures of medium-sized gold clusters become ground states upon ionization.

Nanoscale advances·2026
Same author

The transformation mechanisms among cuboctahedra, Ino's decahedra and icosahedra structures of magic-size gold nanoclusters.

Nanoscale advances·2026
Same author

Selective Mineral Recovery from Seawater by Ion-Exchangeable Metal-Organic Framework Glasses.

Journal of the American Chemical Society·2026
Same author

Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials.

Journal of chemical theory and computation·2026
Same author

Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules.

The journal of physical chemistry. B·2025
Same journal

Resolving Local and Global Conformational Heterogeneity of the Human Intrinsically Disordered Proteome.

Journal of chemical theory and computation·2026
Same journal

Molecular Modeling of Surfactant Interaction on Phospholipid Bilayers Mimicking Corneal Epithelium.

Journal of chemical theory and computation·2026
Same journal

PSFF-PTM: A Coarse-Grained Force-Field Parameter Patch for Modeling Post-Translational Modification Effects on Biomolecular Condensates.

Journal of chemical theory and computation·2026
Same journal

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory.

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding.

Journal of chemical theory and computation·2026
Same journal

Reinventing Density Functional Theory with Machine Learning on Integral Features.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jun 16, 2025

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency
06:41

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Published on: May 10, 2024

1.6K

加速第四代机器学习潜力使用准线性缩放粒子网电荷平衡.

Moritz Gubler1, Jonas A Finkler1, Moritz R Schäfer2,3

  • 1Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.

Journal of chemical theory and computation
|August 16, 2024
PubMed
概括
此摘要是机器生成的。

我们为机器学习潜力 (MLP) 开发了一种高效的电荷平衡 (Qeq) 方法. 这种准线性缩放方法显著降低了大型系统的计算成本,使得原子模拟更快.

更多相关视频

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

509
Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

3.4K

相关实验视频

Last Updated: Jun 16, 2025

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency
06:41

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Published on: May 10, 2024

1.6K
Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit
05:30

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

509
Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

3.4K

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 机器学习 机器学习

背景情况:

  • 机器学习潜力 (MLP) 为原子模拟提供电子结构精度,计算成本较低.
  • 当前的MLP经常根据当地环境总结原子能.
  • 像电荷转移这样的非局部现象在第四代MLP中需要电荷平衡 (Qeq),从而增加计算费用.

研究的目的:

  • 为机器学习潜力提供高效的电荷平衡 (Qeq) 公式.
  • 在大规模模拟中克服与传统Qeq方法相关的计算瓶.
  • 为了能够有效地计算能导数,以计算全球结构依赖的原子电荷.

主要方法:

  • 开发了一种新的Qeq配方,避免了明确的库伦矩阵元素计算.
  • 实现了Qeq步骤的准线性缩放算法.
  • 能够有效计算考虑Qeq衍生的原子电荷的能量导数.

主要成果:

  • 实现了Qeq程序的近线性缩放计算成本.
  • 显著降低了MLP中大型系统的计算瓶.
  • 成功计算了包含全球结构依赖的原子电荷的能量衍生物.

结论:

  • 新的Qeq配方大大提高了需要电荷平衡的MLP的效率.
  • 这种方法加速了涉及非局部现象的原子模拟,例如电荷转移.
  • 该方法是通用的,适用于MLP以外的各种力场.