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相关概念视频

Polymers02:34

Polymers

35.0K
The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

2.4K
Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
2.4K
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

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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
Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

2.4K
Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
2.4K
Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

3.4K
Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
Many natural and synthetic polymers are produced by...
3.4K
Polymer Classification: Architecture01:14

Polymer Classification: Architecture

2.6K
Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...
2.6K

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Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness
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PolyCL:通过显式和隐式增强来学习聚合物表示的对比学习.

Jiajun Zhou1, Yijie Yang1, Austin M Mroz1,2

  • 1Department of Chemistry, Molecular Sciences Research Hub, Imperial College London White City Campus, Wood Lane London W12 0BZ UK k.jelfs@imperial.ac.uk.

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概括
此摘要是机器生成的。

本研究介绍了PolyCL,一种自主监督的对比学习方法,用于创建高质量的聚合物表示. PolyCL通过学习强大的功能而不是标记数据来增强用于计算聚合物设计的机器学习.

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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学计算化学
  • 机器学习 机器学习

背景情况:

  • 聚合物由于其多功能性质,在众多应用中至关重要.
  • 准确的聚合物表示对于使用机器学习进行计算设计和选至关重要.
  • 表示质量直接影响计算聚合物方法的成功.

研究的目的:

  • 开发一种自我监督的对比学习范式,PolyCL,用于学习高质量的聚合物表示.
  • 改进聚合物表示学习,而不依赖标记数据.
  • 在聚合物中确定对比学习的最佳增强策略.

主要方法:

  • 实施了一个自主监督的对比学习框架,名为PolyCL.
  • 使用了明确和隐性数据增强策略的组合.
  • 评估了PolyCL在转移学习任务中作为特征提取器的性能.

主要成果:

  • 在转移学习任务上,PolyCL取得了优异或竞争性表现.
  • 该模型有效地学习了没有标记数据的强大的聚合物表示.
  • 广泛的分析确定了PolyCL.的最佳增强组合.

结论:

  • PolyCL为学习高质量的聚合物表示提供了一种有效的方法.
  • 该方法增强了计算机聚合物科学中的机器学习应用.
  • 具有优化增强的自我监督对比学习对聚合物信息学来说非常强大.