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相关概念视频

Nonconscious Mimicry01:13

Nonconscious Mimicry

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Nonconscious mimicry occurs when individuals alter their mannerisms to match the behaviors and expressions of those nearby, without intention.
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The Representativeness Heuristic02:13

The Representativeness Heuristic

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The representative heuristic describes a biased way of thinking, in which you unintentionally stereotype someone or something. For example, you may assume that your professors spend their free time reading books and engaging in intellectual conversation, because the idea of them spending their time playing volleyball or visiting an amusement park does not fit in with your stereotypes of professors.
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Cause and Effect01:53

Cause and Effect

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While variables are sometimes correlated because one does cause the other, it could also be that some other factor, a confounding variable, is actually causing the systematic movement in our variables of interest. For instance, as sales in ice cream increase, so does the overall rate of crime. Is it possible that indulging in your favorite flavor of ice cream could send you on a crime spree? Or, after committing crime do you think you might decide to treat yourself to a cone?
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Tip-of-the-Tongue Phenomenon01:10

Tip-of-the-Tongue Phenomenon

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The tip-of-the-tongue (TOT) phenomenon is a cognitive experience characterized by a temporary inability to retrieve specific information from memory despite having a strong feeling of knowing the information. Although individuals cannot access the target word or detail, they frequently recall related elements, such as its initial letter, syllable count, or context. This partial retrieval often causes frustration, as one might recognize a familiar face or know that a name starts with a specific...
136
Modeling and Similitude01:12

Modeling and Similitude

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Scaled modeling is a fundamental technique in engineering, enabling the study of large and complex systems by creating smaller, manageable replicas that recreate critical characteristics of the original. In hydrology and civil infrastructure, for example, scaled models of dams help analyze water flow, turbulence, and pressure. This method allows for accurate predictions of real-world behavior within a controlled environment, significantly reducing the cost and time involved in full-scale...
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Social Proof00:52

Social Proof

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Social proof is a form of persuasion based on comparison and conformity. People compare their behavior and actions to what others are doing and will change to conform to do what their peers do.
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相关实验视频

Updated: Jun 24, 2025

A Psychophysics Paradigm for the Collection and Analysis of Similarity Judgments
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A Psychophysics Paradigm for the Collection and Analysis of Similarity Judgments

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iSIM:即时的相似性

Kenneth López-Pérez1, Taewon D Kim1, Ramón Alain Miranda-Quintana1

  • 1Department of Chemistry and Quantum Theory Project, University of Florida Gainesville Florida 32611 USA quintana@chem.ufl.edu.

Digital discovery
|June 14, 2024
PubMed
概括

我们介绍iSIM (即时相似性),这是计算分子相似性的新方法. iSIM有效地同时计算多个分子的平均分子相似性,克服了传统对对比的二次缩放限制.

科学领域:

  • 化学信息学 化学信息学
  • 计算化学的计算化学
  • 生物信息学是一种生物信息学.

背景情况:

  • 量化分子相似性是化学信息学的基础.
  • 目前的方法依赖于对对比,导致二次计算复杂性.
  • 这种低效率限制了大型分子数据集的可扩展性.

研究的目的:

  • 开发一种计算效率高的方法来计算平均分子相似性.
  • 引入iSIM (即时相似性) 作为对对比的准确替代方案.
  • 为了证明iSIM在各种化学信息学任务中的适用性.

主要方法:

  • 开发了iSIM的数学框架.
  • 实现了iSIM,用于同时比较多个分子.
  • 利用二进制指纹和实值描述符进行分子表示.

主要成果:

  • iSIM提供了准确的平均相似值,与传统的对对方法相同.
  • 在计算资源需求方面实现了显著的减少.
  • 在化学采样,可视化,多样性选择和聚类方面证明了iSIM的有效性.

结论:

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  • iSIM为计算平均分子相似性的计算提供了一个计算效率高和精确的解决方案.
  • 该方法克服了现有方法的二次缩放局限性.
  • iSIM在推进化学信息学和药物发现方面具有广泛的应用.