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

Chemical Reactions01:19

Chemical Reactions

88.7K
A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them...
88.7K
Introduction to Chemical Reactions01:23

Introduction to Chemical Reactions

8.6K
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...
8.6K
Multi-Step Reactions02:31

Multi-Step Reactions

7.3K
Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
7.3K
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
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
34.2K
Reaction Mechanisms03:06

Reaction Mechanisms

25.8K
Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
25.8K

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

Modular Framework for 3D Molecular Generation in Computational Chemistry Applications.

Journal of the American Chemical Society·2026
Same author

Enhancing Catalyst Stability for Magnetically Induced Aqueous Catalysis: Functionalization with a Hydrosoluble Zwitterionic Amidinate Ligand.

ChemSusChem·2026
Same author

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states.

Digital discovery·2026
Same author

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry.

Journal of chemical theory and computation·2026
Same author

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same author

NaviDiv: a web app for monitoring chemical diversity in generative molecular design.

Digital discovery·2026
Same journal

Correction to "AstraMEV (AI-Guided Structural Assembly of Multi-Epitope Vaccines) Against Infectious Bronchitis Virus".

Journal of chemical information and modeling·2026
Same journal

MolPy: A Large Language Model-Friendly Toolkit for Reactive Topology Editing in Polymer Simulations.

Journal of chemical information and modeling·2026
Same journal

Molecular Mechanisms of KIT Receptor Dimerization and Oncogenic Activation Revealed by Multiscale Simulations.

Journal of chemical information and modeling·2026
Same journal

Structural and Thermodynamic Discrimination between Agonists and Antagonists of Retinoic Acid Receptor γ and the Vitamin D Receptor.

Journal of chemical information and modeling·2026
Same journal

PACEff Builder: An Efficient Platform for Constructing PACE Hybrid-Resolution Models for Molecular Dynamics Simulations of Aqueous Protein, Peptide Assembly, and Membrane Protein Systems.

Journal of chemical information and modeling·2026
Same journal

TransKla: A Local-Global Cross-Attention Based Transformer Approach for Prediction of Lysine Lactylation Sites.

Journal of chemical information and modeling·2026
查看所有相关文章

相关实验视频

Updated: Jun 21, 2025

A Step-by-Step Implementation of DeepBehavior, Deep Learning Toolbox for Automated Behavior Analysis
05:41

A Step-by-Step Implementation of DeepBehavior, Deep Learning Toolbox for Automated Behavior Analysis

Published on: February 6, 2020

9.4K

3DReact:用于化学反应的几何深度学习

Puck van Gerwen1,2, Ksenia R Briling1, Charlotte Bunne2,3

  • 1Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

Journal of chemical information and modeling
|July 15, 2024
PubMed
概括
此摘要是机器生成的。

我们开发了3DReact,这是一款用于使用3D结构预测分子反应特性的几何深度学习模型. 它在各种数据集和任务中表现出强的性能,为化学反应预测提供了灵活的框架.

更多相关视频

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications
03:31

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Published on: December 15, 2023

515
Chemical Gardens as Flow-through Reactors Simulating Natural Hydrothermal Systems
12:55

Chemical Gardens as Flow-through Reactors Simulating Natural Hydrothermal Systems

Published on: November 18, 2015

14.5K

相关实验视频

Last Updated: Jun 21, 2025

A Step-by-Step Implementation of DeepBehavior, Deep Learning Toolbox for Automated Behavior Analysis
05:41

A Step-by-Step Implementation of DeepBehavior, Deep Learning Toolbox for Automated Behavior Analysis

Published on: February 6, 2020

9.4K
Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications
03:31

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Published on: December 15, 2023

515
Chemical Gardens as Flow-through Reactors Simulating Natural Hydrothermal Systems
12:55

Chemical Gardens as Flow-through Reactors Simulating Natural Hydrothermal Systems

Published on: November 18, 2015

14.5K

科学领域:

  • 计算化学计算化学
  • 机器学习 机器学习
  • 化学信息学 化学信息学

背景情况:

  • 几何深度学习模型通过整合分子对称性来增强分子性质预测.
  • 准确预测化学反应特性对于药物发现和材料科学至关重要.

研究的目的:

  • 介绍3DReact,一种用于预测化学反应特性的新型几何深度学习模型.
  • 用3D分子结构评估3DReact在预测激活障碍方面的表现.

主要方法:

  • 开发了3DReact,一个使用3D反应物和产品结构的几何深度学习模型.
  • 采用了不变和等同的神经网络架构.
  • 在GDB7-22-TS,Cyclo-23-TS和Proparg-21-TS数据集上进行了测试.

主要成果:

  • 对于现有的反应数据集,3DReact的不变版本显示了足够的性能.
  • 在预测激活障碍方面取得了竞争力的准确性.
  • 在各种数据集,原子映射策略和预测任务 (插值/外推) 中展示了强大的性能.

结论:

  • 3DReact为预测化学反应特性提供了一个灵活有效的框架.
  • 该模型成功地利用了3D结构信息和原子映射数据.
  • 展示了系统和强大的性能,在反应性质预测中表现优于现有模型.