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Deep neural network (DNN) models for retinopathy have estimated predictive accuracies in the mid-to-high 90%. However, the following aspects remain unaddressed: State-of-the-art models are complex and require substantial computational…

We propose a learning-based approach for estimating the spectrum of a multisinusoidal signal from a finite number of samples. A neural-network is trained to approximate the spectra of such signals on simulated data. The proposed methodology…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Light Detection and Ranging (LiDAR) are fast emerging sensors in the field of Earth Observation. It is a remote sensing technology that utilizes laser beams to measure distances and create detailed three-dimensional representations of…

Diffusion magnetic resonance imaging (dMRI) enables non-invasive investigation of tissue microstructure. The Standard Model (SM) of white matter aims to disentangle dMRI signal contributions from intra- and extra-axonal water compartments.…

We present a machine-learning workflow for the calculation of the infrared spectrum of molecules, and more generally of other temperature-dependent electronic observables. The main idea is to use the Jacobi-Legendre cluster expansion to…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

When nanoparticles (NPs) are introduced into a biological solution, layers of biomolecules form on their surface, creating a corona. Understanding how the structure of the protein evolves into the corona is essential for evaluating the…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

We propose a novel multi-dimensional integration algorithm using a machine learning (ML) technique. After training a ML regression model to mimic a target integrand, the regression model is used to evaluate an approximation of the integral.…

Nuclear Magnetic Resonance (NMR) spectroscopy is a cornerstone technique for determining the structures of small molecules and is especially critical in the discovery of novel natural products and clinical therapeutics. Yet, interpreting…

Recently, a variety of approaches has been enriching the field of Remote Sensing (RS) image processing and analysis. Unfortunately, existing methods remain limited faced to the rich spatio-spectral content of today's large datasets. It…

Chemical structure extraction from documents remains a hard problem due to both false positive identification of structures during segmentation and errors in the predicted structures. Current approaches rely on handcrafted rules and…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the…

Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…

3D reconstruction technology generates three-dimensional representations of real-world objects, scenes, or environments using sensor data such as 2D images, with extensive applications in robotics, autonomous vehicles, and virtual reality…

The frequency-dependent optical spectrum is pivotal for a broad range of applications, from material characterization to optoelectronics and energy harvesting. Data-driven surrogate models, trained on density functional theory (DFT) data,…

Over the past several decades, many different types of computational imaging approaches have been proposed for improving MRI. In this paper, we provide an overview of methods that assume that MRI Fourier data is linearly predictable. Linear…

We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $\Gamma$-weighted density of states…