Related papers: Initiating Heavy-atom Based Phasing by Multi-Dimen…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
Despite being the main tool to visualize molecules at the atomic scale, AFM with CO-functionalized metal tips is unable to chemically identify the observed molecules. Here we present a strategy to address this challenging task using deep…
High-Throughput materials discovery involves the rapid synthesis, measurement, and characterization of many different but structurally-related materials. A key problem in materials discovery, the phase map identification problem, involves…
Quantum devices made from van der Waals (vdW) heterostructures of two dimensional (2D) materials may herald a new frontier in designer materials that exhibit novel electronic properties and unusual electronic phases. However, due to the…
Atom interferometers are sensitive to a wide range of forces by encoding their signals in interference patterns of matter waves. To estimate the magnitude of these forces, the underlying phase shifts they imprint on the atoms must be…
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…
The classical method of determining the atomic structure of complex molecules by analyzing diffraction patterns is currently undergoing drastic developments. Modern techniques for producing extremely bright and coherent X-ray lasers allow a…
Constructing of molecular structural models from Cryo-Electron Microscopy (Cryo-EM) density volumes is the critical last step of structure determination by Cryo-EM technologies. Methods have evolved from manual construction by structural…
This paper considers the problems of detecting a change point and estimating the location in the correlation matrices of a sequence of high-dimensional vectors, where the dimension is large enough to be comparable to the sample size or even…
In complex plasmas, the behavior of freely floating micrometer sized particles is studied. The particles can be directly visualized and recorded by digital video cameras. To analyze the dynamics of single particles, reliable algorithms are…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
The rapid expansion of electric vehicles has intensified the need for accurate and efficient diagnosis of lithium-ion batteries. Parameter identification of electrochemical battery models is widely recognized as a powerful method for…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
In this work, the authors give a new method for phase determination, the Tian pseudo atom method (TPAM) or pseudo atom method (PAM) for short. In this new method, the figure of merit function, Rtian, replaces Rcf in the charge flipping…
We propose masked particle modeling (MPM) as a self-supervised method for learning generic, transferable, and reusable representations on unordered sets of inputs for use in high energy physics (HEP) scientific data. This work provides a…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
We present a particle locating method for unstructured meshes in two and three dimensions. Our algorithm is based on a patch searching process, and includes two steps. We first locate the given point to a patch near a vertex, and then the…
The displacement field in highly non uniformly strained crystals is obtained by addition of constraints to an iterative phase retrieval algorithm. These constraints include direct space density uniformity and also constraints to the sign…
The conventional way to search for long-lived CHArged Massive Particles (CHAMPs) is to identify slow (small $\beta$) tracks using delayed time of flight and high ionization energy loss. But at the 7-14 TeV center of mass energy of the LHC,…