利用大型材料数据集中的冗余性,以减少数据的使用,实现高效的机器学习
Kangming Li1, Daniel Persaud1, Kamal Choudhary2
1Department of Materials Science and Engineering, University of Toronto, 27 King's College Cir, Toronto, ON, Canada.
Nature communications
|November 10, 2023
概括
冗余的材料数据,通常包括高达95%,可以在不损害机器学习预测的情况下被删除. 专注于数据丰富性,而不是数量,可以提高模型性能和训练效率.
科学领域:
- 材料科学 材料科学 材料科学
- 数据科学数据科学数据科学
- 机器学习 机器学习
背景情况:
- 大规模的材料数据收集往往忽略了数据冗余.
- 现有的数据集可能包含大量非信息性或重复性数据点.
研究的目的:
- 量化材料数据集中的数据冗余性.
- 调查数据冗余对机器学习模型性能的影响.
- 探索用于高效机器学习培训的替代数据采集策略.
主要方法:
- 对各种属性的多个大型材料数据集的分析.
- 用不同的数据子集评估机器学习模型的性能.
- 应用基于不确定性的积极学习算法来构建数据集.
主要成果:
- 从训练数据集中可以删除高达95%的数据,对分发业绩的影响最小.
- 冗余数据主要由过度代表的材料类型组成.
- 冗余数据并不能改善分布之外的预测性能.
- 基于不确定性的积极学习可以创建更小,同样具有信息性的数据集.
结论:
- 对材料数据的"越大越好"方法是低效的.
- 为有效的机器学习优先考虑数据信息性而不是单纯的数据量至关重要.
- 优化的数据采集和培训策略提高了预测性能和稳定性.
相关概念视频
Quantifying and Rejecting Outliers: The Grubbs Test
1.6K
Sometimes, a data set can have a recorded numerical observation that greatly deviates from the rest of the data. Assuming that the data is normally distributed, a statistical method called the Grubbs test can be used to determine whether the observation is truly an outlier. To perform a two-tailed Grubbs test, first, calculate the absolute difference between the outlier and the mean. Then, calculate the ratio between this difference and the standard deviation of the sample. This...
1.6K
Cluster Sampling Method
11.9K
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...
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...
11.9K
Variability: Analysis
144
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...
The range is a simple measure of variability, indicating the difference between the highest and...
144
Expected Frequencies in Goodness-of-Fit Tests
2.5K
A goodness-of-fit test is conducted to determine whether the observed frequency values are statistically similar to the frequencies expected for the dataset. Suppose the expected frequencies for a dataset are equal such as when predicting the frequency of any number appearing when casting a die. In that case, the expected frequency is the ratio of the total number of observations (n) to the number of categories (k).
2.5K
Residuals and Least-Squares Property
7.4K
The vertical distance between the actual value of y and the estimated value of y. In other words, it measures the vertical distance between the actual data point and the predicted point on the line
If the observed data point lies above the line, the residual is positive, and the line underestimates the actual data value for y. If the observed data point lies below the line, the residual is negative, and the line overestimates the actual data value for y.
The process of fitting the best-fit...
If the observed data point lies above the line, the residual is positive, and the line underestimates the actual data value for y. If the observed data point lies below the line, the residual is negative, and the line overestimates the actual data value for y.
The process of fitting the best-fit...
7.4K
Multiple Regression
3.0K
Multiple regression assesses a linear relationship between one response or dependent variable and two or more independent variables. It has many practical applications.
Farmers can use multiple regression to determine the crop yield based on more than one factor, such as water availability, fertilizer, soil properties, etc. Here, the crop yield is the response or dependent variable as it depends on the other independent variables. The analysis requires the construction of a scatter plot...
Farmers can use multiple regression to determine the crop yield based on more than one factor, such as water availability, fertilizer, soil properties, etc. Here, the crop yield is the response or dependent variable as it depends on the other independent variables. The analysis requires the construction of a scatter plot...
3.0K


