训练机器学习对反应系统的潜力:一个关于基本模型的Colab教程
Xiaoliang Pan1, Ryan Snyder2, Jia-Ning Wang3
1Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, USA.
Journal of computational chemistry
|December 12, 2023
概括
本研究介绍了Colab的教程,用于训练反应性系统的系统特定机器学习潜力 (MLP) 模型. 该教程帮助研究人员使用MLP加速化学反应的自由能量模拟.
科学领域:
- 计算化学计算化学
- 机器学习在化学中的应用
背景情况:
- 机器学习潜力 (MLP) 模型越来越多地用于分子系统.
- 对反应系统的系统特定MLP的培训对于加速模拟至关重要.
- 现有的方法需要为新研究人员提供可访问的培训资源.
研究的目的:
- 为响应系统提供自主指导的 Colab 教程,用于训练系统特定的 MLP.
- 让研究人员熟悉自由能源模拟的基本技术.
- 支持更广泛的研究社区利用MLP进行化学和酶反应.
主要方法:
- 介绍Feedforward神经网络 (FNN) 和高斯过程回归 (GPR) 模型.
- 使用对称函数 (包括ANI) 和嵌入神经网络 (DeepPot-SE) 作为分子描述符.
- 应用具有提取特征的FNN和GPR模型来复制反应分子配置的能量和力.
主要成果:
- 使用FNN和GPR模型来证明适应Müller-Brown潜力.
- 使用对称函数和嵌入神经网络的成功特征提取.
- 使用训练有素的MLP进行克莱森重排反应的能量和力的复制.
结论:
- 科拉布教程提供了一种实际的方法来学习对反应系统的MLP模型训练.
- 提出的方法有助于加快化学反应的自由能量模拟.
- 本资源旨在赋予计算化学和相关领域的年轻研究人员权力.
相关概念视频
Classification of Systems-I
188
Linearity is a system property characterized by a direct input-output relationship, combining homogeneity and additivity.
Homogeneity dictates that if an input x(t) is multiplied by a constant c, the output y(t) is multiplied by the same constant. Mathematically, this is expressed as:
Homogeneity dictates that if an input x(t) is multiplied by a constant c, the output y(t) is multiplied by the same constant. Mathematically, this is expressed as:
188
Feedback control systems
315
Feedback control systems are categorized in various ways based on their design, analysis, and signal types.
Linear feedback systems are theoretical models that simplify analysis and design. These systems operate under the principle that their output is directly proportional to their input within certain ranges. For instance, an amplifier in a control system behaves linearly as long as the input signal remains within a specific range. However, most physical systems exhibit inherent nonlinearity...
Linear feedback systems are theoretical models that simplify analysis and design. These systems operate under the principle that their output is directly proportional to their input within certain ranges. For instance, an amplifier in a control system behaves linearly as long as the input signal remains within a specific range. However, most physical systems exhibit inherent nonlinearity...
315
First Order Systems
93
First-order systems, such as RC circuits, are foundational in understanding dynamic systems due to their straightforward input-output relationship. Analyzing their responses to different input functions under zero initial conditions reveals significant insights into system behavior.
When a first-order system is subjected to a unit-step input, its response is characterized by its transfer function. By applying the Laplace transform of the unit-step input to the transfer function, expanding the...
When a first-order system is subjected to a unit-step input, its response is characterized by its transfer function. By applying the Laplace transform of the unit-step input to the transfer function, expanding the...
93
Second Order systems I
162
A servo system exemplifies a second-order system, featuring a proportional controller and load elements that ensure the output position aligns with the input position. The relationship between these components is described by a second-order differential equation. Applying the Laplace transform under zero initial conditions yields the transfer function, showing how inputs are converted to outputs in the system.
By reinterpreting the system, one can derive the closed-loop transfer function, which...
By reinterpreting the system, one can derive the closed-loop transfer function, which...
162
Simplified Synchronous Machine Model
240
The Synchronous Machine Model is a fundamental tool in analyzing and ensuring the transient stability of power systems. This model simplifies the representation of a synchronous machine under balanced three-phase positive-sequence conditions, assuming constant excitation and ignoring losses and saturation. The model is pivotal for understanding the behavior of synchronous generators connected to a power grid, particularly during transient events.
In this model, each generator is connected to a...
In this model, each generator is connected to a...
240
Linear Approximation in Time Domain
83
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
83


