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相关概念视频

Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
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Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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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,...
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Standard Entropy Change for a Reaction03:00

Standard Entropy Change for a Reaction

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Entropy is a state function, so the standard entropy change for a chemical reaction (ΔS°rxn) can be calculated from the difference in standard entropy between the products and the reactants.
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Chemical Reactions01:19

Chemical Reactions

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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...
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Coupled Reactions01:17

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Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
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Introduction to Chemical Reactions01:23

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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...
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Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
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对化学反应的贝叶斯优化

Jeff Guo1,2, Bojana Ranković3,2, Philippe Schwaller4,2

  • 1Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland. jeff.guo@epfl.ch.

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|December 4, 2023
PubMed
概括
此摘要是机器生成的。

贝叶斯优化 (BO) 通过智能建议实验来加速化学反应优化,减少资源浪费. 这种机器学习方法提高了效率,可以同时优化多个反应目标.

关键词:
贝叶斯优化是贝叶斯的优化.机器学习 机器学习反应优化反应的优化.

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科学领域:

  • 化学 化学 化学
  • 机器学习 机器学习
  • 计算科学 计算科学

背景情况:

  • 化学反应优化传统上是资源密集型的,通常需要由领域专家指导的数百个实验.
  • 复杂的反应场景带来了重大挑战,导致了大量的时间和材料成本.

研究的目的:

  • 审查贝叶斯优化 (BO) 的应用,以优化化学反应.
  • 讨论将化学反应转化为机器可读格式的机器学习 (ML) 模型.
  • 要突出ML增强反应优化的潜力.

主要方法:

  • 贝叶斯优化 (BO) 是一种代算法,它使用先前的实验数据来建议下一个最佳实验.
  • 机器学习 (ML) 模型在机器可读的化学反应表示上进行训练.
  • 关于BO在化学反应优化中的应用现有文献的审查.

主要成果:

  • 博公司在化学优化活动中表现出更高的效率.
  • BO可以有效地推有利的反应条件,并共同优化诸如产量和立体选择性等多个目标.
  • 对BO软件的可访问性降低了其在化学中的应用障碍.

结论:

  • 贝叶斯优化为传统的专家指导反应优化提供了强大,高效的替代方案或补充.
  • ML和BO的整合对改变化学合成和化学发现具有重大前景.
  • 有效的ML增强反应优化需要实验化学家和计算科学家之间的密切合作.