评估飞机机器学习的方法 激活机制的原子间潜力 用激活放松技术采样新型
Eugène Sanscartier1, Félix Saint-Denis1, Karl-Étienne Bolduc1
1Département de physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal, Case Postale 6128, Succursale Centre-ville, Montréal, Québec H3C 3J7, Canada.
The Journal of chemical physics
|June 26, 2023
概括
为材料科学开发特定的机器学习潜力更具成本效益. 有针对性的综合方法可以提高复杂系统中激活机制的准确性.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 机器学习 机器学习
背景情况:
- 一般机器学习潜力对于合金和无序系统等复杂材料来说是昂贵的.
- 为各种物质环境开发可靠的描述具有重大挑战.
研究的目的:
- 评估固态材料中激活机制的特定与一般机器学习潜力.
- 为了比较模拟材料行为的时刻张力电位的三种合适方法.
主要方法:
- 利用激活放松技术的新 (ARTn) 探索能量景观.
- 在和 - 结构上测试了动量伸缩电位.
- 实施了三种机器学习安装策略:一般,特定和有针对性的飞行.
主要成果:
- 与ARTn集成的有针对性,即时机器学习方法产生了最高的精度.
- 这种特定的潜在方法在分析激活障碍方面被证明是具有成本效益的.
- 实现了激活屏障的精确能量和几何.
结论:
- 有针对性的,集成的机器学习潜力为复杂的材料提供了更高的准确性和成本效益.
- 这种方法扩大了高精度机器学习在材料科学中的潜在应用范围.
- 在ARTn中即时安装是研究激活机制的一个有前途的策略.
更多相关视频
相关概念视频
Atomic Nuclei: Types of Nuclear Relaxation
332
Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
332
Atomic Nuclei: Nuclear Relaxation Processes
685
In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis, the precessing magnetic moments are randomly oriented around the z-axis.
685
Bond Dissociation Energy and Activation Energy
9.1K
Bond energy is the energy required to break a bond homolytically. These values are usually expressed in units of kcal/mol or kJ/mol and are referred to as bond dissociation energies when given for specific bonds or average bond energies when indicated for a given type of bond over many compounds. Firstly, the bond dissociation energy for a single bond is weaker than that of a double bond, which in turn is weaker than that of a triple bond. Secondly, hydrogen forms relatively strong bonds with...
9.1K
Relaxation of Skeletal Muscles
3.4K
The period of muscle contraction primarily influences the duration of stimulation at the neuromuscular junction (NMJ), the presence of free calcium ions in the sarcoplasm, and the availability of energy or ATP to support contractions.
When an action potential reaches the axon terminal, it depolarizes the membrane and opens voltage-gated sodium channels. Sodium ions enter the cell, further depolarizing the presynaptic membrane. This depolarization causes voltage-gated calcium channels to open....
When an action potential reaches the axon terminal, it depolarizes the membrane and opens voltage-gated sodium channels. Sodium ions enter the cell, further depolarizing the presynaptic membrane. This depolarization causes voltage-gated calcium channels to open....
3.4K
2D NMR: Overview of Homonuclear Correlation Techniques
245
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
COSY90 is the standard two-dimensional (2D) COSY experiment that...
245
Atomic Absorption Spectroscopy: Atomization Methods
588
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
588


