图表神经网络的原子间潜能组合与校准的能量和力量的aleatoric和认识系统的不确定性
Jonas Busk1, Mikkel N Schmidt2, Ole Winther2,3,4
1Department of Energy Conversion and Storage, Technical University of Denmark, Kongens Lyngby, Denmark. jbusk@dtu.dk.
Physical chemistry chemical physics : PCCP
|September 19, 2023
概括
本研究介绍了一种机器学习 (ML) 框架,用于准确的材料模拟. 它为能量和力提供可靠的不确定性估计,这对于避免预测错误至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 机器学习 机器学习
背景情况:
- 机器学习 (ML) 潜力加速材料模拟,但需要可靠的不确定性量化.
- 检测不可靠的ML预测对于防止结构优化和分子动力学错误结果至关重要.
研究的目的:
- 为培训和重新校准图形神经网络组合模型开发一个全面的框架.
- 为了实现精确的预测的能量和力量与校准的不确定性估计ML潜力.
主要方法:
- 利用图形神经网络组合模型来学习机器潜力.
- 纳入了认识论和定量论的不确定性量化.
- 应用后期重新校准,使用非线性缩放函数进行不确定性校准.
主要成果:
- 展示了ANI-1x和Transition1x数据集的框架,具有不同的构造.
- 为能量和力实现了低预测误差.
- 展示了良好的不确定性校准,预测不确定性与预期错误相关.
结论:
- 拟议的方法提供了一个完整的框架,用于在ML潜力中校准的认识论和定量论不确定性预测.
- 这种方法确保了精确的预测和可靠的不确定性估计的能量和力量.
- 该框架对于在材料科学中对ML的可靠应用至关重要.
更多相关视频
11:18Closed-loop Neuro-robotic Experiments to Test Computational Properties of Neuronal Networks
Published on: March 2, 2015
10.3K
10:44Inherent Dynamics Visualizer, an Interactive Application for Evaluating and Visualizing Outputs from a Gene Regulatory Network Inference Pipeline
Published on: December 7, 2021
2.2K
相关概念视频
01:26Thermodynamic Potentials
873
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
873
01:10Propagation of Uncertainty from Systematic Error
552
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...
552
00:59Uncertainty: Overview
595
In analytical chemistry, we often perform repetitive measurements to detect and minimize inaccuracies caused by both determinate and indeterminate errors. Despite the cares we take, the presence of random errors means that repeated measurements almost never have exactly the same magnitude. The collective difference between these measurements - observed values - and the estimated or expected value is called uncertainty. Uncertainty is conventionally written after the estimated or expected value.
595
02:27Predicting Molecular Geometry
34.4K
VSEPR Theory for Determination of Electron Pair Geometries
34.4K
00:59Propagation of Uncertainty from Random Error
724
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...
724
03:25Free Energy Changes for Nonstandard States
11.5K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.5K