积极的 Δ-学习具有全球结构优化的普遍潜力
Joe Pitfield1, Mads-Peter Verner Christiansen1, Bjørk Hammer1
1Center for Interstellar Catalysis, Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark. joepitfield@gmail.com.
Physical chemistry chemical physics : PCCP
|December 10, 2025
概括
使用高斯过程回归 (GPR) 模型的积极学习增强了通用机器学习原子间潜力 (uMLIPs) 以实现全球优化. 这种方法有效地识别了复杂材料系统中的全球最小值.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 机器学习 机器学习
背景情况:
- 通用机器学习原子间潜力 (uMLIP) 具有广泛的应用性,但可能需要进一步的数据进行样本外精细化.
- 材料结构的全球优化对于发现新特性和功能至关重要.
研究的目的:
- 开发和评估一个积极的学习方案,以改善全球优化任务中的 uMLIP.
- 将这种主动学习方法的性能与各种全球优化算法和基础模型进行比较.
主要方法:
- 实施了一个主动学习策略,通过使用高斯过程回归 (GPR) 和SOAP描述符的Δ模型来增强基础模型.
- 评估了该方案,使用银硫集群和Ag111) 和Ag100) 上的表面重建.
- 与随机结构搜索,盆地跳跃,GOFEE和复制品交换 (REX) 的性能进行比较.
主要成果:
- 使用基于 GPR 的 Δ 模型进行主动学习,在识别全球最小值方面表现出强大.
- 复制品交换 (REX) 在总CPU时间方面被证明是最有效的.
- 作为基础模型,CHGNet,MACE-MP0和MACE-MPA进行了比较.
结论:
- 积极学习与基于 GPR 的 Δ 模型相结合,是增强 uMLIP 在全球结构预测中的可靠方法.
- 虽然主动学习在准确性方面表现出色,但REX为全球优化任务提供了卓越的计算效率.
相关概念视频
The Delta-to-Delta Circuit
1.0K
In a delta-delta configuration, the source and the load are connected in a delta manner, forming a closed loop that divides the network into three distinct phases. This configuration makes the phase voltages identical to line voltages. Assuming the sources are in positive sequence, the phase voltages can be expressed directly without having a neutral wire.
1.0K
The Delta-to-Y Circuit
807
In the delta-wye circuit, the source is delta-connected, while the load is in a wye configuration. This means that the phase voltage of the delta-connected source is equal to the line voltage of the wye-connected load. The connection between two-line currents originates from the delta-connected source. The phase difference in the balanced system allows for calculating one line current given the other, utilizing the positive sequence of phases. In the delta-wye system, the phase currents in the...
807
The Y-to-Delta Circuit
660
A balanced wye-to-delta circuit comprises balanced Y-connected voltage sources and delta-connected loads with no neutral line connection.
The initial step in analyzing a wye-to-delta circuit is to assume a positive phase sequence. These phase voltages are then utilized to calculate the line voltages that occur directly across the delta-connected load impedances. Van, Vbn, and Vcn are the phase voltages in wye, and Vab, Vbc, and Vca are the line voltages for a delta circuit. The relation between...
The initial step in analyzing a wye-to-delta circuit is to assume a positive phase sequence. These phase voltages are then utilized to calculate the line voltages that occur directly across the delta-connected load impedances. Van, Vbn, and Vcn are the phase voltages in wye, and Vab, Vbc, and Vca are the line voltages for a delta circuit. The relation between...
660
Indeterminate Structure
1.2K
Indeterminate structures refer to structures where internal forces and reactions cannot be determined using only the equations of static equilibrium. Indeterminate structures have more unknown forces and reaction forces than equations of static equilibrium that can be used to determine them. Indeterminate structures are often used in engineering to create complex, efficient, and aesthetically pleasing structures. There are various types of indeterminate structures used in engineering and...
1.2K
Ampere-Maxwell's Law: Problem-Solving
1.0K
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of the...
1.0K
Per-Unit Sequence Models
397
An ideal Y-Y transformer, grounded through neutral impedances, displays per-unit sequence networks akin to those of a single-phase ideal transformer when subjected to balanced positive- or negative-sequence currents. These currents do not produce neutral currents, and their associated voltage drops.
Zero-sequence currents, which are identical in magnitude and phase, generate a neutral current, resulting in voltage drops across the neutral impedance and the low-voltage winding. If the...
Zero-sequence currents, which are identical in magnitude and phase, generate a neutral current, resulting in voltage drops across the neutral impedance and the low-voltage winding. If the...
397

