人工智能-NERD:通过人工智能信息的X射线光子关联光谱学来阐明超出平衡的放松动态
James P Horwath1, Xiao-Min Lin2, Hongrui He3,4
1Advanced Photon Source, Argonne National Laboratory, Lemont, IL, USA. jhorwath@anl.gov.
Nature communications
|July 15, 2024
概括
这项研究引入了一个无监督的深度学习框架,自动从X射线光子相关谱 (XPCS) 数据中对材料动态进行分类. 这种方法通过分析复杂的动态而加速材料的发现,而无需事先的物理知识.
科学领域:
- 物理与材料科学 物理与材料科学
- 数据科学和机器学习
背景情况:
- 在长度和时间尺度上探测功能材料的现场动力学是一个重大挑战.
- 射线光子相关谱 (XPCS) 是有效的材料动态的特征,但解释是复杂的空间和时间异质性.
研究的目的:
- 开发一个无监督的深度学习 (DL) 框架,用于从实验数据中自动分类放松动态.
- 证明该框架能够加快对大型数据集的探索和识别感兴趣的样本.
- 在模型系统中将微观动力学与宏观性质相关联.
主要方法:
- 开发一个无监督深度学习 (DL) 框架.
- 从X射线光子相关谱学 (XPCS) 数据中自动分类放松动态.
- 应用到模型系统,将微观动力学与宏观性质相关联.
主要成果:
- 在没有事先的物理知识的情况下,成功地从XPCS数据中对放松动态进行了自动分类.
- 证明了大型数据集探索的加速,以确定感兴趣的样本.
- 建立了微观动力学和宏观性质之间的直接相关性.
结论:
- 开发的DL框架是材料和过程不可知的.
- 这项工作是迈向自主材料发现的重要一步.
- 该框架为解释复杂材料动态提供了一个强大的工具.
相关概念视频
X-ray Crystallography
23.9K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
23.9K
Atomic Nuclei: Types of Nuclear Relaxation
286
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...
286
X-ray Diffraction of Biological Samples
3.8K
X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
3.8K
Protein Dynamics in Living Cells
2.1K
Different fluorescence-based techniques are used to study the protein dynamics in living cells. These techniques include FRAP, FRET, and PET.
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
2.1K
Inductively Coupled Plasma Atomic Emission Spectroscopy: Instrumentation
208
Inductively coupled plasma (ICP) is the common plasma source used in atomic emission spectroscopy (AES), a technique that detects and analyzes various elements in a sample. This method is often called inductively coupled plasma atomic emission spectroscopy (ICP-AES).
There are three main types of inductively coupled plasma atomic emission spectroscopy (ICP-AES) instruments: sequential, simultaneous multichannel, and Fourier transform instruments, with the latter being less commonly used....
There are three main types of inductively coupled plasma atomic emission spectroscopy (ICP-AES) instruments: sequential, simultaneous multichannel, and Fourier transform instruments, with the latter being less commonly used....
208


