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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Regression Analysis01:11

Regression Analysis

Regression analysis is a statistical tool that describes a mathematical relationship between a dependent variable and one or more independent variables.
In regression analysis, a regression equation is determined based on the line of best fit– a line that best fits the data points plotted in a graph. This line is also called the regression line. The algebraic equation for the regression line is called the regression equation. It is represented as:
Multiple Regression01:25

Multiple Regression

Multiple regression assesses a linear relationship between one response or dependent variable and two or more independent variables. It has many practical applications.
Farmers can use multiple regression to determine the crop yield based on more than one factor, such as water availability, fertilizer, soil properties, etc. Here, the crop yield is the response or dependent variable as it depends on the other independent variables. The analysis requires the construction of a scatter plot...
Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches01:14

Analysis Methods of Pharmacokinetic Data: Model and Model-Independent Approaches

Drug disposition in the body is a complex process and can be studied using two major approaches: the model and the model-independent approaches.
The model approach uses mathematical models to describe changes in drug concentration over time. Pharmacokinetic models help characterize drug behavior in patients, predict drug concentration in the body fluids, calculate optimum dosage regimens, and evaluate the risk of toxicity. However, ensuring that the model fits the experimental data accurately...
Pharmacokinetic Models: Comparison and Selection Criterion01:26

Pharmacokinetic Models: Comparison and Selection Criterion

Physiological and compartmental models are valuable tools used in studying biological systems. These models rely on differential equations to maintain mass balance within the system, ensuring an accurate representation of the dynamic processes at play.
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
Measurement of Air Content in Concrete01:23

Measurement of Air Content in Concrete

Air content measurement in concrete is critical for ensuring structural integrity and durability of concrete structures, especially in environments prone to severe weather conditions. Accurate air content analysis optimizes concrete's resistance to freeze-thaw cycles and enhances its workability and strength. Several methods are standardized under ASTM guidelines to measure the air content in fresh concrete, each suitable for different concrete types and conditions.
The pressure method,...

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

A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H-La and Hf-Rn.

Journal of chemical theory and computation·2024
Same author

Arsenic induced autophagy-dependent apoptosis in hippocampal neurons via AMPK/mTOR signaling pathway.

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association·2023
Same author

Oxidative stress and mitochondrial damage induced by a novel pesticide fluopimomide in Caenorhabditis elegans.

Environmental science and pollution research international·2023
Same author

Determination of Self-(In)compatibility and Inter-(In)compatibility Relationships in Citrus Using Manual Pollination, Microscopy, and S-Genotype Analyses.

Journal of visualized experiments : JoVE·2023
Same author

Palladium nanoparticles confined in uncoordinated amine groups of metal-organic frameworks as efficient hydrogen evolution electrocatalysts.

Dalton transactions (Cambridge, England : 2003)·2023
Same author

Decreased acetylation of HDGF improves oviduct production in Rana dybowskii, Rana amurensis, and Rana huanrenensis.

Comparative biochemistry and physiology. Part D, Genomics & proteomics·2023

相关实验视频

Updated: May 13, 2026

Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5
09:46

Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5

Published on: August 25, 2016

11.6K

基于机器学习的二元合金上的CO2/CO吸附性能的预测模型.

Xiaofeng Cao1, Wenjia Luo1, Huimin Liu1

  • 1School of Chemistry and Chemical Engineering, Southwest Petroleum University Chengdu 610500 P. R. China luowenjia@swpu.edu.cn.

RSC advances
|April 17, 2024
PubMed
概括

机器学习 (ML) 模型现在可以预测单原子合金上的二氧化碳和二氧化碳吸附. 这加速了催化剂选,克服了密度函数理论 (DFT) 的计算局限性.

科学领域:

  • 计算材料科学 计算材料科学
  • 催化剂是一种催化剂.
  • 机器学习应用程序 机器学习应用程序

背景情况:

  • 从原子结构中预测催化材料性能是具有挑战性的.
  • 量子力学方法 (如DFT) 准确,但在计算上昂贵.
  • 机器学习 (ML) 为选催化材料提供了更快的替代方案.

研究的目的:

  • 开发一个ML模型来预测单原子合二元合金上的CO2和CO吸附亲和力.
  • 利用组件金属的热化学特性进行预测.
  • 提高对合金催化剂中的结构性质关系的理解.

主要方法:

  • 一个贪的算法被用来选择最佳的功能.
  • 一个ML模型使用78种合金的数据集进行了训练和验证.
  • 吸附能量值是使用密度函数理论 (DFT) 计算的.
  • 使用了极端梯度提升 (XGBoost) 算法.

主要成果:

  • XGBoost 模型表现出了出色的概括性能.
  • 实现了高的R平方值:CO2为0.96和CO吸附能为0.91.
  • 低预测误差:CO2为0.138电位,CO为0.075电位.

更多相关视频

Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
11:14

Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent

Published on: February 21, 2017

12.4K
Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture
08:00

Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture

Published on: September 29, 2023

2.4K

相关实验视频

Last Updated: May 13, 2026

Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5
09:46

Adsorption Device Based on a Langatate Crystal Microbalance for High Temperature High Pressure Gas Adsorption in Zeolite H-ZSM-5

Published on: August 25, 2016

11.6K
Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent
11:14

Two-way Valorization of Blast Furnace Slag: Synthesis of Precipitated Calcium Carbonate and Zeolitic Heavy Metal Adsorbent

Published on: February 21, 2017

12.4K
Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture
08:00

Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture

Published on: September 29, 2023

2.4K
  • 根据合金成分准确预测吸附亲和力.

    • 结论:

    • 开发的ML模型准确地预测了二氧化碳和二氧化碳吸附在化二元合金上的情况.
    • 这种方法显著加快了对潜在合金催化剂的选.
    • 该模型推进了对催化中的结构-属性关系的基本理解.