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We study the problem of detecting and locating change points in high-dimensional Vector Autoregressive (VAR) models, whose transition matrices exhibit low rank plus sparse structure. We first address the problem of detecting a single change…
We propose a modified maximum-entropy (MENT) algorithm for six-dimensional phase space tomography. The algorithm uses particle sampling and low-dimensional density estimation to approximate large sets of high-dimensional integrals in the…
This paper considers the problem of estimating a change point in the covariance matrix in a sequence of high-dimensional vectors, where the dimension is substantially larger than the sample size. A two-stage approach is proposed to…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
Accurate prediction of molecular properties is crucial in drug discovery. Traditional methods often overlook that real-world molecules typically exhibit multiple property labels with complex correlations. To this end, we propose a novel…
Linear polarization analysis of hard x-rays is employed to probe electronic anisotropies in metal-containing complexes with very high selectivity. We use the pronounced linear dichroism of nuclear resonant x-ray scattering to determine…
Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to…
Extracting scientific results from high-energy collider data involves the comparison of data collected from the experiments with synthetic data produced from computationally-intensive simulations. Comparisons of experimental data and…
Computational elucidation of membrane protein (MP) structures is challenging partially due to lack of sufficient solved structures for homology modeling. Here we describe a high-throughput deep transfer learning method that first predicts…
Identifying phase transitions and classifying phases of matter is central to understanding the properties and behavior of a broad range of material systems. In recent years, machine-learning (ML) techniques have been successfully applied to…
Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…
Pre-plasma conditions strongly influence laser-plasma interactions in the multi-petawatt (MPW) regime, increasing the need for reliable early-time plasma evolution diagnostics. Among available pre-plasma diagnostics, interferometry remains…
Mass spectrometry (MS) is used widely in biomolecular structural analysis and is particularly dominant in the study of proteins. Despite its considerable power, state-of-the-art protein MS frequently suffers from limited reliability of…
Metasurfaces have become a promising means for manipulating optical wavefronts in flat and high-performance optical devices. Conventional metasurface device design relies on trial-and-error methods to obtain target electromagnetic (EM)…
Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain walls host distinct physical responses, making their…
The interaction of a protein with its environment can be understood and controlled via its 3D structure. Experimental methods for protein structure determination, such as X-ray crystallography or cryogenic electron microscopy, shed light on…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
Multidimensional separations data have the capacity to reveal detailed information about complex biological samples. However, data analysis has been an ongoing challenge in the area since the peaks that represent chemical factors may drift…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
Altermagnetism, as an unconventional antiferromagnetism, exhibits collinear-compensated magnetic order in real space and spin-splitting band structure in reciprocal space. In this work, we propose a general approach to generating…