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Updated: Jan 12, 2026

Inherent Dynamics Visualizer, an Interactive Application for Evaluating and Visualizing Outputs from a Gene Regulatory Network Inference Pipeline
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Inherent Dynamics Visualizer, an Interactive Application for Evaluating and Visualizing Outputs from a Gene Regulatory Network Inference Pipeline

Published on: December 7, 2021

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不平衡反应动态的机器学习预测:O + O2状态到状态解离动力学的混合高斯过程回归神经网络框架

Shasha Yun1, Jiawei Yang1, Jun Li1

  • 1School of Chemistry and Chemical Engineering and Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University, Chongqing 401331, People's Republic of China.

The Journal of chemical physics
|November 4, 2025
PubMed
概括

一个新的机器学习框架,GPR-NN,准确地预测高温环境的状态对状态 (StS) 反应动力学. 这种方法结合了高斯过程回归 (GPR) 和神经网络 (NN) 来克服超音速飞行模拟中的计算挑战.

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Creating Rapid Oxygen Oscillations in Microbial Single-cell Growth Analysis using a Microfluidic Double-layer Device08:28

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Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

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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Multi-Step Reactions02:31

Multi-Step Reactions

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...
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Coupled Reactions01:17

Coupled Reactions

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....
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Homogeneous Equilibria for Gaseous Reactions02:15

Homogeneous Equilibria for Gaseous Reactions

Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
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Dynamic Equilibrium02:20

Dynamic Equilibrium

A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
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Reaction Mechanisms03:06

Reaction Mechanisms

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.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
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