相关论文: Data-analysis software framework 2DMAT and its app…

Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…

Characterization of structural diversity within soft materials is key for engineering new materials for various applications. Small-angle scattering (SAS) is a widely used characterization technique that provides structural information in…

Traditional machine learning (ML) algorithms, such as multiple regression, require human analysts to make decisions on how to treat the data. These decisions can make the model building process subjective and difficult to replicate for…

Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…

Structural and kinetic aspects of 2-D irreversible metal deposition under potentiostatic conditions are analyzed by means of dynamic Monte Carlo simulations employing embedded atom potentials for a model system. Three limiting models, all…

The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or…

We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…

The first numerical implementation of a D-bar method in 3D using electrode data is presented. Results are compared to Calder\'on's method as well as more common TV and smoothness regularization-based methods. D-bar methods are based on…

Generative model for 2D materials has shown significant promise in accelerating the material discovery process. The stability and performance of these materials are strongly influenced by their underlying symmetry. However, existing…

The Hadamard decomposition is a powerful technique for data analysis and matrix compression, which decomposes a given matrix into the element-wise product of two or more low-rank matrices. In this paper, we develop an efficient algorithm to…

We made a comparative analysis of numerical methods for multidimensional optimization. The main parameter is a number of computations of the test function to reach necessary accuracy, as it is computationally "slow". For complex functions,…

We propose a novel method to fit and segment multi-structural data via convex relaxation. Unlike greedy methods --which maximise the number of inliers-- this approach efficiently searches for a soft assignment of points to models by…

MALDIquant and associated R packages provide a versatile and completely free open-source platform for analyzing 2D mass spectrometry data as generated for instance by MALDI and SELDI instruments. We first describe the various methods and…

Symmetric positive definite (SPD) matrices are useful for capturing second-order statistics of visual data. To compare two SPD matrices, several measures are available, such as the affine-invariant Riemannian metric, Jeffreys divergence,…

This publication presents an investigation of the performance of different analytical electron ptychography methods for low-dose imaging. In particular, benchmarking is performed for two model-objects, monolayer MoS$_2$ and apoferritin, by…

Matrix element reweighting is a powerful experimental technique widely employed to maximize the amount of information that can be extracted from a collider data set. We present a procedure that allows to automatically evaluate the weights…

Two-dimensional electronic spectroscopy has become one of the main experimental tools for analyzing the dynamics of excitonic energy transfer in large molecular complexes. Simplified theoretical models are usually employed to extract model…

Surface quality inspection of optical components is critical in optical and electronic industries. Structured-Light Modulation Analysis Technique (SMAT) is a novel method recently proposed for the contaminant and defect detection of…

The purpose of this article is to develop the dimension reduction techniques in panel data analysis when the number of individuals and indicators is large. We use Principal Component Analysis (PCA) method to represent large number of…

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…