相关论文: Harnessing Interpretable and Unsupervised Machine …
Classifying a crystalline solid's phase using X-ray diffraction (XRD) is a challenging endeavor, first because this is a poorly constrained problem as there are nearly limitless candidate phases to compare against a given experimental…
Low power energy dispersive XRD-XRF portable instruments equipped with multiple angle scanning can take advantage of the shorter acquisition time of EDXRD with respect to ADXRD, and bring closer higher accuracy and resolution of…
Detecting out-of-distribution (OOD) data at inference time is crucial for many applications of machine learning. We present XOOD: a novel extreme value-based OOD detection framework for image classification that consists of two algorithms.…
Element-specific spectroscopies using synchrotron-radiation can provide unique insights into materials properties. The recently developed technique of X-ray detected ferromagnetic resonance (XFMR) allows studying the magnetization dynamics…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
This work builds on the previous introduction [1] of a coupled experimental-computational system devised to fully characterize the thermal behavior of complex 3D submicron electronic devices. The new system replaces the laser-based surface…
The key to most surface phenomenon lies with the surface structure. Particularly it is the charge density distribution over surface that primarily controls overall interaction of the material with external environment. It is generally…
Ultrafast diffraction imaging is a powerful tool to retrieve the geometric structure of gas-phase molecules with combined picometre spatial and attosecond temporal resolution. However, structural retrieval becomes progressively difficult…
In situ reflective high-energy electron diffraction (RHEED) is widely used to monitor the surface crystalline state during thin-film growth by molecular beam epitaxy (MBE) and pulsed laser deposition. With the recent development of machine…
Clustering algorithms partition a dataset into groups of similar points. The clustering problem is very general, and different partitions of the same dataset could be considered correct and useful. To fully understand such data, it must be…
Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a…
The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
X-Ray Thomson Scattering (XRTS) is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the…
Cadmium telluride (CdTe), lead sulfide (PbS), and indium tin oxide (ITO) play crucial roles in various electronic applications where laser treatment enables precise modification of their distinctive electronic characteristics. This study…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…
Serial femtosecond crystallography at X-ray free electron laser facilities opens a new era for the determination of crystal structure. However, the data processing of those experiments is facing unprecedented challenge, because the total…
Finding new superconductors with a high critical temperature ($T_c$) has been a challenging task due to computational and experimental costs. We present a diffusion model inspired by the computer vision community to generate new…