相关论文: ScaleLat: A chemical structure matching algorithm …
Clustering algorithms are at the basis of several technological applications, and are fueling the development of rapidly evolving fields such as machine learning. In the recent past, however, it has become apparent that they face challenges…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is rooted in the diverse phases and the crystal structures they contain. In the realm of material informatics, employing machine learning (ML) techniques to classify…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
In this paper we present MLaut (Machine Learning AUtomation Toolbox) for the python data science ecosystem. MLaut automates large-scale evaluation and benchmarking of machine learning algorithms on a large number of datasets. MLaut provides…
Given the ubiquity of lattice models in physics, it is imperative for researchers to possess robust methods for quantifying clusters on the lattice --- whether they be Ising spins or clumps of molecules. Inspired by biophysical studies, we…
The Coherent Multiplex is formalized and validated as a scalable, real-time system for identifying, analyzing, and visualizing coherence among multiple time series. Its architecture comprises a fast spectral similarity layer based on cosine…
Using the frequency-domain theory, the high-order above threshold ionization (HATI) of a molecule is treated as a two-step transition: an above threshold ionization (ATI) followed by a laser-assisted collision (LAC). It is found that the…
We show that the combination of X-ray scattering with a nanofocused beam and X-ray cross correlation analysis is an efficient means for the full structural characterization of mesocrystalline nanoparticle assemblies with a single…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
The analysis of high-dimensional data, common in fields such as genomics, is complicated by the presence of cellwise contamination, where individual cells rather than entire rows are corrupted. This contamination poses a significant…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
We introduce a new approach to take into account the memory architecture and the memory mapping in the High- Level Synthesis of Real-Time embedded systems. We formalize the memory mapping as a set of constraints used in the scheduling step.…
Clustering algorithms became an essential part of the neurophysiological data analysis toolbox in the last twenty five years. Many problems, from the definition of cell types/groups based on morphological, molecular and physiological data…
Microscopic characterizations, such as Scanning Electron Microscopy (SEM), are widely used in scientific research for visualizing and analyzing microstructures. Determining the scale bars is an important first step of accurate SEM analysis;…
We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
Orchestrating parametric fitting of multicomponent spectra at scale is an essential yet underappreciated task in high-throughput quantification of materials and chemical composition. To automate the annotation process for spectroscopic and…
Synthetic lethal reaction/gene-sets are sets of reactions/genes where only the simultaneous removal of all reactions/genes in the set abolishes growth of an organism. In silico, synthetic lethal sets can be identified by simulating the…