Related papers: HTESP (High-throughput electronic structure packag…
A high-resolution beam telescope is essential for the precise characterization of silicon pixel sensors. As part of the CSNS-II upgrade project, a High-Energy Proton Beam Telescope (HEPTel) based on monolithic active pixel sensors (MAPS)…
High-Performance Big Data Analytics (HPDA) applications are characterized by huge volumes of distributed and heterogeneous data that require efficient computation for knowledge extraction and decision making. Designers are moving towards a…
Array operations are one of the most concise ways of expressing common filtering and simple aggregation operations that is the hallmark of the first step of a particle physics analysis: selection, filtering, basic vector operations, and…
Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
Gaussian Processes (GPs) are flexible, nonparametric Bayesian models widely used for regression and classification because of their ability to capture complex data patterns and quantify predictive uncertainty. However, the O(n^3)…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…
We present an application, EasyScan_HEP, for connecting programs to scan the parameter space of High Energy Physics (HEP) models using various sampling algorithms. We develop EasyScan_HEP according to the principle of flexibility and…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…
Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Specimen-associated biodiversity data are crucial for biological, environmental, and conservation sciences. A rate shift is needed to extract data from specimen images efficiently, moving beyond human-mediated transcription. We developed…
Program synthesis is the process of generating a computer program following a set of specifications, which can be a high-level description of the problem and/or a set of input-output examples. The synthesis can be modeled as a search…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
In this paper, we propose a new system called ASET that allows users to perform structured explorations of text collections in an ad-hoc manner. The main idea of ASET is to use a new two-phase approach that first extracts a superset of…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
The successful integration of high-temperature superconductors (HTS) into modern technologies requires consistent, accessible, and comprehensive material data, a need that is currently unmet due to the fragmented and incomplete nature of…
Hardware synthesis is a general term used to refer to the processes involved in automatically generating a hardware design from its specification. High-level synthesis (HLS) could be defined as the translation from a behavioral description…