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

Weighted Mean00:57

Weighted Mean

4.8K
While taking the arithmetic, geometric, or harmonic mean of a sample data set, equal importance is assigned to all the data points. However, all the values may not always be equally important in some data sets. An intrinsic bias might make it more important to give more weightage to specific values over others.
For example, consider the number of goals scored in the matches of a tournament. While computing the average number of goals scored in the tournament, it may be more important to...
4.8K
Polymers: Molecular Weight Distribution01:10

Polymers: Molecular Weight Distribution

3.1K
For any given polymer, the weight average molecular weight (Mw) is higher than, if not equal to, the number average molecular weight (Mn). The only situation in which the weight average molecular weight and the number average molecular weight are equal is when a polymer consists only of chains with equal molecular weight. However, this never happens in a synthetic polymer, since it is difficult to control the polymerization process up to a molecular level with accuracy to a hundred percent.
3.1K
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

1.1K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.1K
Propagation of Uncertainty from Systematic Error01:10

Propagation of Uncertainty from Systematic Error

311
The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this...
311
Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

3.5K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
3.5K
Polymers: Defining Molecular Weight01:01

Polymers: Defining Molecular Weight

2.7K
Unlike small molecules with definite molecular weights, polymers are a mixture of individual polymer chains of varying lengths, each with a unique molecular weight.  So, the molecular weight of a polymer is expressed as an average value based on the average size of the polymer chains. The two most common forms of averages used for polymers are the number average molecular weight and weight average molecular weight.
The number average molecular weight (Mn) is the summation of the number...
2.7K

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

Long-range electrostatics for machine learning interatomic potentials is easier than we thought.

The Journal of chemical physics·2026
Same author

Foundation models for atomistic simulation of chemistry and materials.

Nature reviews. Chemistry·2026
Same author

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.

Journal of chemical theory and computation·2025
Same author

Cartesian equivariant representations for learning and understanding molecular orbitals.

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Exosomal microRNA-20b-5p contributes to cytarabine resistance in acute myeloid leukemia via the microtubule-associated serine/threonine kinase-like-phosphatidylinositol 3-kinase-protein kinase B signaling axis.

International journal of biological macromolecules·2025
Same author

Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.

Journal of chemical theory and computation·2025

相关实验视频

Updated: May 7, 2025

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances
07:35

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Published on: October 11, 2018

7.4K

在分子系统中使用可区分信息不平衡的自动特征选择和权衡.

Romina Wild1, Felix Wodaczek2, Vittorio Del Tatto1

  • 1International School for Advanced Studies (SISSA), Trieste, Italy.

Nature communications
|January 2, 2025
PubMed
概括

微分信息不平衡 (DII) 是一种用于特征选择的新型自动化方法. 它对特征的重要性进行排名,对齐单位,并优化分子系统中可解释模型的维度.

更多相关视频

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.0K
Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
06:50

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

865

相关实验视频

Last Updated: May 7, 2025

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances
07:35

Selecting Multiple Biomarker Subsets with Similarly Effective Binary Classification Performances

Published on: October 11, 2018

7.4K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.0K
Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
06:50

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions

Published on: January 26, 2024

865

科学领域:

  • 计算化学是一种计算化学.
  • 机器学习是机器学习.
  • 数据科学是数据科学.

背景情况:

  • 特性选择对于简化复杂数据集至关重要.
  • 挑战包括确定最佳特征子集和加权特征重要性.

研究的目的:

  • 引入可区分信息不平衡 (DII),这是一个用于特征选择的自动化方法.
  • 为了解决最佳特征数量,单位对齐和相对重要性权重的不确定性.

主要方法:

  • DII用距离来排列特征信息内容,在一个基本真实特征空间中.
  • 它识别了一个维度较低的特征子集,该子集保留了关系.
  • 梯度下降通过最小化DII来优化特征重量,从而实现同时对单位进行对齐和重要性扩展.

主要成果:

  • DII成功地识别了最佳特征子集,并确定了减少的维度.
  • 在生物分子构造分析和机器学习力场开发方面证明了有效性.
  • 该方法支持稀疏的解决方案,并保持模型的可解释性.

结论:

  • DII为特征选择和维度优化提供了强大的解决方案.
  • 它在分子系统和其他数据驱动领域具有广泛的适用性.
  • 可以通过Python库DADApy.py访问DII方法.