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

10.0K
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,...
10.0K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

13.9K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
13.9K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

5.7K
Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
5.7K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.8K
Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
3.8K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

8.9K
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
8.9K
Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule02:17

Regioselectivity of Electrophilic Additions to Alkenes: Markovnikov's Rule

16.2K
If a set of reactants can yield multiple constitutional isomers, but one of the isomers is obtained as the major product, the reaction is said to be regioselective. In such reactions, bond formation or breaking is favored at one reaction site over others.
The hydrohalogenation of an unsymmetrical alkene can yield two haloalkane products, depending on which vinylic carbon takes up the halogen. However, one product usually predominates, where hydrogen adds to the vinylic carbon bearing the...
16.2K

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

Active learning approaches in molecule pKi prediction.

Molecular informatics·2024
Same author

Conjugated quantitative structure-property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation.

Molecular informatics·2023
Same author

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors.

Angewandte Chemie (International ed. in English)·2023
Same author

Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.

Journal of chemical information and modeling·2022
Same author

HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation.

Journal of chemical information and modeling·2022
Same author

Editorial: Chemical Reactions Mining.

Molecular informatics·2022

相关实验视频

Updated: Jan 13, 2026

Hydrogen Production and Utilization in a Membrane Reactor
10:00

Hydrogen Production and Utilization in a Membrane Reactor

Published on: March 10, 2023

3.1K

条件变量自编码器来预测适合化反应的条件.

Daniyar Mazitov1, Timur Gimadiev1,2, Assima Poyezzhayeva1,2

  • 1A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008 Kazan, Russia.

Molecules (Basel, Switzerland)
|January 10, 2026
PubMed
概括

一个新的条件变异自编码器 (CVAE) 模型准确地预测化学反应条件,包括催化剂和温度. 这种生成方法避免了复杂的搜索,为化学合成规划提供了灵活性和高性能.

关键词:
通过H2介导的反应.反应的凝结图表反应的凝结图.有条件变化的自动编码器.化反应是一种化反应.化溶解是一种化溶解.反应条件预测反应条件预测

更多相关视频

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

4.0K
A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
06:32

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

20.3K

相关实验视频

Last Updated: Jan 13, 2026

Hydrogen Production and Utilization in a Membrane Reactor
10:00

Hydrogen Production and Utilization in a Membrane Reactor

Published on: March 10, 2023

3.1K
Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

4.0K
A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
06:32

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions

Published on: August 17, 2016

20.3K

科学领域:

  • * 计算化学 计算机化学
  • * 化学中的机器学习
  • * 合成化学 * 合成化学

背景情况:

  • *准确预测反应条件 (RCs) 对于化学合成规划至关重要.
  • *多个RC组合可以产生期望的结果,使条件建议复杂化.
  • * 现有的方法往往需要广泛的计数或组合搜索.

研究的目的:

  • * 开发一个生成模型来预测合适的反应条件.
  • * 为了提高反应条件的灵活性和准确性,建议.
  • * 避免对潜在的RC进行组合式搜索.

主要方法:

  • *使用了条件变异自编码器 (CVAE) 生成模型.
  • *CVAE被定制为生成多种有效RCs集.
  • *为了优化准确度,测试了三种潜在分布变体 (高斯式,里曼式规范流,超球均)
  • *模型在不同大小和复杂性的数据集上进行了评估.

主要成果:

  • * CVAE模型成功预测了化和H2介导反应的催化剂,添加剂,温度和压力.
  • * 超球统一CVAE (h-CVAE) 在top-k预测方面表现出卓越的整体性能和准确性.
  • * 基准测试证实了CVAE模型与最先进的方法相比的高性能.
  • *该模型处理的数据集最多有~7 × 10^42个潜在的条件组合.

结论:

  • *CVAE模型提供了一种灵活而准确的方法来预测化学反应条件.
  • * h-CVAE变种对于需要高精度的应用特别有效.
  • * 这种方法显著提高了自动化化学合成规划.