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Updated: Jan 15, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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一种简单且可扩展的内核密度方法,用于原子机器学习中可靠的不确定性量化

Daniel Willimetz1, Lukáš Grajciar1

  • 1Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, Praha 2, Prague 12800, Czech Republic.

The journal of physical chemistry letters
|October 16, 2025
PubMed
概括

本研究介绍了一种GPU加速的不确定性量化框架,使用内核密度估计 (KDE) 来识别材料科学中机器学习模型的不可靠预测. 该方法通过检测数据缺口而确保模型可靠性,而不需要重新训练复杂的模型.

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The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this...
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An experiment often consists of more than a single step. In this case, measurements at each step give rise to uncertainty. Because the measurements occur in successive steps, the uncertainty in one step necessarily contributes to that in the subsequent step. As we perform statistical analysis on these types of experiments, we must learn to account for the propagation of uncertainty from one step to the next. The propagation of uncertainty depends on the type of arithmetic operation performed on...
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The confidence interval is the range of values around the mean that contains the true mean. It is expressed as a probability percentage. The interpretation of a 95% confidence interval, for instance, is that the statistician is 95% confident that the true mean falls within the interval. The upper and lower limits of this range are known as confidence limits. The confidence limits for the true mean are estimated from the sample's mean, the standard deviation, and the statistical factor...
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