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 Molecular Geometry02:27

Predicting Molecular Geometry

34.3K
VSEPR Theory for Determination of Electron Pair Geometries
34.3K
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
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
Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

749
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...
749
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

2.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
2.4K
Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

37.9K
The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
37.9K

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

GatedGeoGO:Multi-Modal Geometry-Aware Network with Gated Fusion and GO Semantic Attention for Protein Function Prediction.

Journal of chemical information and modeling·2026
Same author

Comprehensive Review of Contrastive and Generative Self-Supervised Learning for Small Molecular Representation.

Journal of chemical information and modeling·2026
Same author

Task-Specific Activity Cliff Prediction Method Based on Transfer Learning and a Hyper Connection Graph Model.

Journal of chemical information and modeling·2025
Same author

Molecular Property Prediction by Combining LSTM and GAT.

Biomolecules·2023
Same author

Enhancing Protein Function Prediction Performance by Utilizing AlphaFold-Predicted Protein Structures.

Journal of chemical information and modeling·2022
Same author

Drug-target affinity prediction using graph neural network and contact maps.

RSC advances·2022
Same journal

RETRACTED: Kim et al. The Angiogenesis Inhibitor ALS-L1023 from Lemon-Balm Leaves Attenuates High-Fat Diet-Induced Nonalcoholic Fatty Liver Disease Through Regulating the Visceral Adipose-Tissue Function. <i>Int. J. Mol. Sci.</i> 2017, <i>18</i>, 846.

International journal of molecular sciences·2026
Same journal

Correction: Mahmud et al. Thymoquinone Attenuates NF-κβ Signalling Activation in Retinal Pigment Epithelium Cells Under AMD-Mimicking Conditions. <i>Int. J. Mol. Sci.</i> 2025, <i>26</i>, 11473.

International journal of molecular sciences·2026
Same journal

Correction: Borovikov et al. The Twisting and Untwisting of Actin and Tropomyosin Filaments Are Involved in the Molecular Mechanisms of Muscle Contraction, and Their Disruption Can Result in Muscle Disorders. <i>Int. J. Mol. Sci</i>. 2025, <i>26</i>, 6705.

International journal of molecular sciences·2026
Same journal

Correction: Molagoda et al. Flavonoid Glycosides from <i>Ziziphus jujuba</i> var. <i>inermis</i> (Bunge) Rehder Seeds Inhibit α-Melanocyte-Stimulating Hormone-Mediated Melanogenesis. <i>Int. J. Mol. Sci.</i> 2021, <i>22</i>, 7701.

International journal of molecular sciences·2026
Same journal

Correction: Guo et al. Integrated Transcriptomic and Metabolomic Analysis Reveals the Molecular Regulatory Mechanism of Flavonoid Biosynthesis in Maize Roots Under Lead Stress. <i>Int. J. Mol. Sci.</i> 2024, <i>25</i>, 6050.

International journal of molecular sciences·2026
Same journal

Correction: Chang et al. Improvement of Carbon Tetrachloride-Induced Acute Hepatic Failure by Transplantation of Induced Pluripotent Stem Cells Without Reprogramming Factor c-Myc. <i>Int. J. Mol. Sci.</i> 2012, <i>13</i>, 3598-3617.

International journal of molecular sciences·2026
查看所有相关文章

相关实验视频

Updated: Jun 28, 2025

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

1.8K

三重生成自主监督学习方法用于分子性质预测

Lei Xu1, Leiming Xia1, Shourun Pan1

  • 1College of Computer Science and Technology, Qingdao University, Qingdao 266071, China.

International journal of molecular sciences
|April 13, 2024
PubMed
概括
此摘要是机器生成的。

这项研究引入了三重生成自主监督学习 (TGSS) 方法,以提高药物发现的分子性质预测. TGSS使用多个编码器和功能融合模块来提高准确性和可解释性.

关键词:
人工智能的人工智能是人工智能.生成式监督学习学习.分子特征提取分子特征提取分子性质预测分子性质预测变化自动编码器的变化自动编码器

更多相关视频

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.5K
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

相关实验视频

Last Updated: Jun 28, 2025

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

1.8K
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.5K
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

科学领域:

  • 计算化学是一种计算化学.
  • 机器学习在药物发现中的作用

背景情况:

  • 分子性质预测对于药物发现至关重要.
  • 自主监督学习可以利用未标记的数据来提高预测性能.

研究的目的:

  • 提出一种新的三重生成自主监督学习 (TGSS) 方法,用于分子性质预测.
  • 在分子性质预测中增强特征提取和模型解释性.

主要方法:

  • 用了三个编码器:BiLSTM,变压器和GAT进行预训练.
  • 使用变异自编码器 (VAE) 来进行特征重建.
  • 整合了功能融合模块和原子相似度热图以提供可解释性.

主要成果:

  • 该TGSS方法在化学和生物基准数据集上证明了准确性.
  • 对比实验验证实了拟议方法的有效性.
  • 原子相似度热图为特征提取理性提供了洞察力.

结论:

  • 提议的TGSS方法为分子性质预测提供了一种有效的方法.
  • 多个编码器和功能融合的集成提高了预测性能.
  • 该方法提高了模型的解释性,有助于理解分子特征.