具有化学反应网络组合的生成模型的自主学习
William Poole1, Thomas E Ouldridge2, Manoj Gopalkrishnan3
1California Institute of Technology, Pasadena, CA, USA.
Journal of the Royal Society, Interface
|January 21, 2025
概括
本研究介绍了一种能够进行自主学习的化学系统,模仿机器学习优化技术. 这一突破使微米大小的化学系统能够使用梯度下降原理来建模复杂的环境.
科学领域:
- 化学系统 化学系统
- 机器学习理论机器学习理论
- 统计物理 统计物理
背景情况:
- 能够学习复杂环境模型的自主系统对于各种科学领域的进步至关重要.
- 目前在将机器学习原理应用于纯化学系统方面存在局限性.
研究的目的:
- 开发化学系统的一般架构,以自主学习复杂的环境分布.
- 在化学上下文中实施机器学习优化技术.
主要方法:
- 从控制理论,机器学习,化学反应网络和统计物理学中汲取见解.
- 在相对成本函数上开发了梯度下降的化学实现.
- 展示该方法作为一种集成反控制的形式.
主要成果:
- 一个新的架构使化学系统能够自主学习复杂的分布.
- 该方法优化了详细的平衡化学反应网络.
- 该系统利用隐藏的单元来学习复杂的分布.
结论:
- 化学系统可以自主学习复杂环境的内部模型.
- 开发的方法为化学计算和学习提供了一个新的范式.
- 这项工作将机器学习理论与化学反应网络理论相结合.
相关概念视频
Predicting Reaction Outcomes
8.2K
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,...
8.2K
Chemical Reactions
88.3K
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...
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them...
88.3K
Introduction to Chemical Reactions
8.1K
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...
8.1K
Multi-Step Reactions
7.2K
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...
7.2K
Coupled Reactions
7.5K
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.
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
7.5K
Molecular Models
37.8K
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.
37.8K


