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Convolutional Neural Network (CNN)-based machine learning systems have made breakthroughs in feature extraction and image recognition tasks in two dimensions (2D). Although there is significant ongoing work to apply CNN technology to…
We propose a new algorithm for the fast solution of large, sparse, symmetric positive-definite linear systems, spaND -- sparsified Nested Dissection. It is based on nested dissection, sparsification and low-rank compression. After…
Traditional supervised medical image segmentation models require large amounts of labeled data for training; however, obtaining such large-scale labeled datasets in the real world is extremely challenging. Recent semi-supervised…
Low-rank structures play important role in recent advances of many problems in image science and data science. As a natural extension of low-rank structures for data with nonlinear structures, the concept of the low-dimensional manifold…
This paper presents a randomized algorithm for computing the near-optimal low-rank dynamic mode decomposition (DMD). Randomized algorithms are emerging techniques to compute low-rank matrix approximations at a fraction of the cost of…
Structure-Based Drug Design (SBDD) has revolutionized drug discovery by enabling the rational design of molecules for specific protein targets. Despite significant advancements in improving docking scores, advanced 3D-SBDD generative models…
The rapid advancement of artificial intelligence in materials science requires data standards and data management practices that can capture the complexity of real-world structures, including surfaces, interfaces, defects, and…
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properties for a specific application. In particular,…
Coded distributed matrix multiplication (CDMM) schemes, such as MatDot codes, seek efficient ways to distribute matrix multiplication task(s) to a set of $N$ distributed servers so that the answers returned from any $R$ servers are…
A non-binary (2,v)-regular LDPC code is defined by a parity-check matrix with column weight 2 and row weight v. In this report, we give an ontology-based approach to the optimization for this class of codes. All possible inter-connected…
Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is…
The primary objective of Optical Chemical Structure Recognition is to identify chemical structure images into corresponding markup sequences. However, the complex two-dimensional structures of molecules, particularly those with rings and…
This paper seeks to combine dictionary learning and hierarchical image representation in a principled way. To make dictionary atoms capturing additional information from extended receptive fields and attain improved descriptive capacity, we…
We propose a new method for simplifying semidefinite programs (SDP) inspired by symmetry reduction. Specifically, we show if an orthogonal projection map satisfies certain invariance conditions, restricting to its range yields an equivalent…
Multi-scale 3D characterization is widely used by materials scientists to further their understanding of the relationships between microscopic structure and macroscopic function. Scientific computed tomography (CT) instruments are one of…
The use of Standard Reference Materials (SRM) from the National Institute of Standards and Technology (NIST) for quantitative analysis of chemical composition using Synchrotron based X-Ray Florescence (SR-XRF) and Scanning Transmission…
Recovering low-rank and sparse matrices from incomplete or corrupted observations is an important problem in machine learning, statistics, bioinformatics, computer vision, as well as signal and image processing. In theory, this problem can…
A recently developed theory for eliminating decoherence and design constraints in quantum computers, ``encoded recoupling and decoupling'', is shown to be fully compatible with a promising proposal for an architecture enabling scalable…
Computed tomography is widely used as an imaging tool to visualize three-dimensional structures with expressive bone-soft tissue contrast. However, CT resolution and radiation dose are tightly entangled, highlighting the importance of…
This paper presents a new method to classify 1D signals using the signed cumulative distribution transform (SCDT). The proposed method exploits certain linearization properties of the SCDT to render the problem easier to solve in the SCDT…