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 Reaction Outcomes02:24

Predicting Reaction Outcomes

8.3K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.3K
Molecular Models02:00

Molecular Models

38.3K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.3K
Introduction to Chemical Reactions01:23

Introduction to Chemical Reactions

8.7K
All chemical reactions begin with a reactant, the general term for one or more substances entering the reaction. Sodium and chloride ions, for example, are the reactants in the production of table salt. One or more substances produced by a chemical reaction are called the product. Chemical reactions follow the law of conservation of mass, which means that matter cannot be created nor destroyed in a chemical reaction. The components of the reactants—the number of atoms and the...
8.7K
Chemical Reactions02:26

Chemical Reactions

9.9K
A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts.
9.9K
Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

751
Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
Titrations between an acid and a base lead to neutralization reactions that form...
751
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.3K
VSEPR Theory for Determination of Electron Pair Geometries
34.3K

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

Amino acid substitutions at the G118 hotspot in dihydroorotate dehydrogenase confer olorofim resistance in <i>Aspergillus flavus</i>.

Microbiology spectrum·2026
Same author

Small-molecule LIFR inhibitors attenuate renal tubulointerstitial fibrosis.

Biochimica et biophysica acta. Molecular basis of disease·2026
Same author

Design and Synthesis of a Novel Covalent Dihydropteridinone Derivative as a Highly Potent and Orally Bioavailable PLK1 Inhibitor for the Treatment of Chronic Myeloid Leukemia.

Journal of medicinal chemistry·2026
Same author

Formulation and functional performance of edible chitosan films incorporating <i>Clausena lansium</i> leaf essential oil.

Food science and biotechnology·2026
Same author

Synthesis of Novel Isoxazoline Derivatives with Selective Inhibition of the Drug Efflux Pump Mdr1 to Reverse Drug Resistance of <i>Candida albicans</i> <i>In Vitro</i> and <i>In Vivo</i>.

Journal of medicinal chemistry·2026
Same author

Discovery of Novel Thiazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-Ones as Extrasynaptic δ-GABA<sub>A</sub> Receptor-Preferring PAMs with Rapid Antidepressant-like Efficacy.

Journal of medicinal chemistry·2026

相关实验视频

Updated: Jun 30, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K

使用机器学习模型探索化学反应空间:表示和特征视角.

Yuheng Ding1, Bo Qiang1, Qixuan Chen1

  • 1Department of Pharmaceutical Science, Peking University, Beijing 100191, China.

Journal of chemical information and modeling
|March 15, 2024
PubMed
概括

这篇评论探讨了用于化学反应表示的机器学习方法,这对于人工智能驱动的药物设计和合成优化至关重要. 它详细介绍了各种特色化技术,并介绍了新的预训练策略.

科学领域:

  • 有机化学 有机化学
  • 计算化学计算化学
  • 人工智能的人工智能

背景情况:

  • 化学反应是有机化学和药物设计的基础.
  • 人工智能模型为反应创新和合成途径发现提供了新的可能性.
  • 有效的机器学习需要强大的数据表示和化学反应的特征工程.

研究的目的:

  • 对机器学习的已建立的反应特征化方法进行全面审查.
  • 为各种化学任务选择合适的表示和设计特征提供见解.
  • 批判性地评估各种数据表示架构的方法,并在反应预训练中探索新的前沿.

主要方法:

  • 审查已建立的反应特征化技术.
  • 分子表示的分析,包括SMILES,分子指纹和分子图.
  • 对反应特征工程的基于物理的特性进行评估.
  • 批判性评估跨代表性差距弥合的方法.
  • 介绍新的化学反应预训练概念.

主要成果:

  • 详细阐述各种特色化方法 (SMILES,指纹,图形,基于物理的属性) 的优点和局限性.
  • 确定在化学中选择特定机器学习任务的适当表示的关键考虑因素.

更多相关视频

Chemical Cartography Approaches to Study Trypanosomatid Infection
08:21

Chemical Cartography Approaches to Study Trypanosomatid Infection

Published on: January 21, 2022

2.3K
Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness
03:14

Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness

Published on: December 6, 2024

555

相关实验视频

Last Updated: Jun 30, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K
Chemical Cartography Approaches to Study Trypanosomatid Infection
08:21

Chemical Cartography Approaches to Study Trypanosomatid Infection

Published on: January 21, 2022

2.3K
Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness
03:14

Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness

Published on: December 6, 2024

555
  • 评估协调不同化学数据表示的策略.
  • 提出化学反应预训练作为一个有前途的新研究方向.
  • 结论:

    • 强大的特色化对于化学反应设计和优化中成功的机器学习至关重要.
    • 需要对不同的表示方法及其权衡的批判性理解.
    • 新的预训练方法具有在化学领域推进人工智能的巨大潜力.