使用时间数据驱动的策略追逐集体变量

Haochuan Chen1, Christophe Chipot1,2,3

  • 1Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche n°7019, Université de Lorraine, 54506 Vandœuvre-lès-Nancy, France.

QRB discovery
|August 11, 2023
PubMed
概括

自动编码器 (AEs) 学习高方差模式,而不是慢动态,用于分子模拟. 基于时间序列的模型,如VAMPnets,有效地捕捉缓慢模式,以便准确的自由能量计算.

相关概念视频

Data Collection by Observations01:08

Data Collection by Observations

Data collection refers to a systematic way of obtaining, observing, measuring, and analyzing accurate information. Observational studies are one of the most widely used methods of data collection. It involves collecting data by observing the behavior and physical characteristics of a sample without making any modifications to the sample.
An astronomer viewing the motion and brightness of stars in the sky and recording the data is an example of observational data collection. A botanist recording...
12.1K
Time-Series Graph00:54

Time-Series Graph

A time-series graph is a line graph with repeated measurements taken at successive intervals of time. It is also called a time series chart. To construct a time-series graph, one must look at both pieces of a paired data set. The horizontal axis is used to plot the time increments, and the vertical axis is used to plot the values of the variable that one is measuring. By using the axes in this way, each point on the graph will correspond to time and a measured quantity. The points on the graph...
4.4K
Variability: Analysis01:11

Variability: Analysis

Measures of variability are statistical metrics that reveal the dispersion pattern within a dataset. They are pivotal in biostatistics, providing insights into the heterogeneity within health and biological data. Variability signifies the degree to which data points diverge from one another, helping researchers understand the potential range of values and associated uncertainty within the data.
The range is a simple measure of variability, indicating the difference between the highest and...
158
Cluster Sampling Method01:20

Cluster Sampling Method

Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
12.0K
Data Collection by Experiments01:13

Data Collection by Experiments

Data collection is a systematic method of obtaining, observing, measuring, and analyzing accurate information. An experimental study is a standard method of data collection that involves the manipulation of the samples by applying some form of treatment prior to data collection. It refers to manipulating one variable to determine its changes on another variable. The sample subjected to treatment is known as “experimental units.”
An example of the experimental method is a public...
24.3K
Multi-input and Multi-variable systems01:22

Multi-input and Multi-variable systems

Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence...
129