Related papers: Powder Diffraction Crystal Structure Determination…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
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…
Pink-beam Dark-Field X-ray Microscopy (pDFXM) is a powerful emerging technique for time-resolved studies of microstructure and strain evolution in bulk crystalline materials. In this work, we systematically assess the performance of pDFXM…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
Automation and high-throughput characterization and synthesis for material development are becoming increasingly common; these approaches require machine learning (ML) tools to assess material properties, ideally based on a single…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A…
Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…
Understanding the relationship between atomic structure (order) and chemical composition (chemistry) is critical for advancing materials science, yet traditional spectroscopic techniques can be slow and damaging to sensitive samples.…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
X-ray resonant magnetic reflectivity (XRMR) is a powerful method to determine the optical, structural and magnetic depth profiles of a variety of thin films. Here, we investigate samples of different complexity all measured at the Pt L$_3$…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data…
GaAsPN layers with a thickness of 30nm were grown on GaP substrates with metalorganic vapor phase epitaxy to study the feasibility of a single X-ray diffraction (XRD) measurement for full composition determination of quaternary layer…
De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples…
Despite the huge advancement in knowledge discovery and data mining techniques, the X-ray diffraction (XRD) analysis process has mostly remained untouched and still involves manual investigation, comparison, and verification. Due to the…
We develop a polycrystal graph neural network (PGNN) model for predicting the effective properties of polycrystalline materials, using the Li7La3Zr2O12 ceramic as an example. A large-scale dataset with >5000 different three-dimensional…
The three areas of realistic forward rendering, per-pixel inverse rendering, and generative image synthesis may seem like separate and unrelated sub-fields of graphics and vision. However, recent work has demonstrated improved estimation of…
3D point cloud is an important 3D representation for capturing real world 3D objects. However, real-scanned 3D point clouds are often incomplete, and it is important to recover complete point clouds for downstream applications. Most…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…