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

Elements and Compounds01:27

Elements and Compounds

105.5K
Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond.
Elements
Elements are classified as atomic or molecular based on the nature of their basic units. They are unique forms of matter with specific chemical and physical properties that cannot break down into smaller substances by ordinary chemical reactions. There...
105.5K
Improving Translational Accuracy02:07

Improving Translational Accuracy

15.1K
Base complementarity between the three base pairs of mRNA codon and the tRNA anticodon is not a failsafe mechanism. Inaccuracies can range from a single mismatch to no correct base pairing at all. The free energy difference between the correct and nearly correct base pairs can be as small as 3 kcal/ mol. With complementarity being the only proofreading step, the estimated error frequency would be one wrong amino acid in every 100 amino acids incorporated. However, error frequencies observed in...
15.1K
Periodic Classification of the Elements04:00

Periodic Classification of the Elements

60.5K
The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
60.5K
Uncertainty in Measurement: Accuracy and Precision03:37

Uncertainty in Measurement: Accuracy and Precision

106.0K
Scientists typically make repeated measurements of a quantity to ensure the quality of their findings and to evaluate both the precision and the accuracy of their results. Measurements are said to be precise if they yield very similar results when repeated in the same manner. A measurement is considered accurate if it yields a result that is very close to the true or the accepted value. Precise values agree with each other; accurate values agree with a true value. 
106.0K
Classification of Elements and Compounds02:54

Classification of Elements and Compounds

73.8K
Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
73.8K
Empirical Method to Interpret Standard Deviation01:09

Empirical Method to Interpret Standard Deviation

10.3K
The empirical rule, also known as the three-sigma rule, allows a statistician to interpret the standard deviation in a normally distributed dataset. The rule states that 68% of the data lies within one standard deviation from the mean, 95% lies within two standard deviations from the mean, and 99.7% lies within three standard deviations from the mean. Additionally, this rule is also called the 68-95-99.7 rule.
This rule is used widely in statistics to calculate the proportion of data values...
10.3K

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

Machine learning-accelerated screening of hydroquinone analogs for proton-coupled electron transfer.

Chemical science·2026
Same author

Quantum-Inspired Chemical Rule for Discovering Topological Materials.

ACS applied materials & interfaces·2026
Same author

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026
Same author

Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential.

Chemical science·2026
Same author

Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations.

Journal of chemical theory and computation·2026
Same author

The Newton-X platform for mixed quantum-classical dynamics.

Physical chemistry chemical physics : PCCP·2026

相关实验视频

Updated: Feb 15, 2026

Importance of Jumping Ability in Handball Throwing Speed and Accuracy
02:43

Importance of Jumping Ability in Handball Throwing Speed and Accuracy

Published on: April 4, 2025

1.5K

AIQM3:在七个主要组元素中以半经验速度定位合集群精度.

Yuxinxin Chen1,2, Yi-Fan Hou1, Roman Zubatyuk3

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.

Journal of chemical theory and computation
|February 14, 2026
PubMed
概括

新的AIQM3方法将精确的量子化学模拟扩展到更多的元素 (S,F,Cl) 高速. 这种人工智能驱动的方法为各种化学任务提供了结合集群的准确性,包括药物设计和反应动态.

更多相关视频

A Task for Assessing the Impact of a Partner on the Speed and Accuracy of Motor Performance in Rats
06:17

A Task for Assessing the Impact of a Partner on the Speed and Accuracy of Motor Performance in Rats

Published on: October 17, 2019

5.2K
High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements
08:50

High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements

Published on: May 12, 2023

2.9K

相关实验视频

Last Updated: Feb 15, 2026

Importance of Jumping Ability in Handball Throwing Speed and Accuracy
02:43

Importance of Jumping Ability in Handball Throwing Speed and Accuracy

Published on: April 4, 2025

1.5K
A Task for Assessing the Impact of a Partner on the Speed and Accuracy of Motor Performance in Rats
06:17

A Task for Assessing the Impact of a Partner on the Speed and Accuracy of Motor Performance in Rats

Published on: October 17, 2019

5.2K
High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements
08:50

High-Speed Magnetic Tweezers for Nanomechanical Measurements on Force-Sensitive Elements

Published on: May 12, 2023

2.9K

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
  • 药物发现 药物发现 药物发现

背景情况:

  • AIQM系列为精确的化学模拟提供神经网络模型.
  • 之前的模型 (AIQM1,AIQM2) 仅限于H,C,N,O元素.
  • 对于原子模拟来说,更广泛的元素覆盖面至关重要.

研究的目的:

  • 介绍AIQM3,AIQM方法的延伸.
  • 扩大基本覆盖范围,包括S,F和Cl.
  • 在半经验速度下实现合集群精度.

主要方法:

  • 利用 Δ-学习来提高准确性和稳定性.
  • 开发一个神经网络模型用于分子模拟.
  • 将AIQM框架扩展到新的化学元素.

主要成果:

  • AIQM3实现了高效率的合集群级准确性.
  • 在分子相互作用方面超越密度功能理论 (DFT).
  • 在反应模拟,药物设计以及在没有特殊训练的情况下预测激素/离子能量的准确性.
  • 能够进行低成本的红外 (IR) 光谱计算.

结论:

  • AIQM3通过扩大元素范围并保持高精度,显著提升了原子模拟.
  • 提供了对现有方法 (如DFT) 的竞争性和高效的替代方案.
  • 可通过网络服务访问,以促进更广泛的科学使用.