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We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface (API) and command-line tool for high-dimensional mass spectrometry data analysis workflows that offers ease of…

The AMIDER, Advanced Multidisciplinary Integrated-Database for Exploring new Research, is a newly developed research data catalog to demonstrate an advanced database application. AMIDER is characterized as a multidisciplinary database…

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials…

We train a model atom to recognize hand-written digits between 0 and 9, employing intense light--matter interaction as a computational resource. For training, individual images of hand-written digits in the range 0-9 are converted into…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

Today's astronomical projects need computational systems capable to store and analyze large amounts of scientific data, to effectively share data with other research Institutes and to easily implement information services to present data…

Conversion of raw data into insights and knowledge requires substantial amounts of effort from data scientists. Despite breathtaking advances in Machine Learning (ML) and Artificial Intelligence (AI), data scientists still spend the…

We present a new adaptive particle-based data assimilation scheme for cryospheric applications that leverages promising developments in importance sampling. The proposed approach seeks to combine some of the advantages of two widely used…

Daisy (Data Analysis Integrated Software System) has been designed for the analysis and visualization of the X-ray experiments. To address an extensive range of Chinese radiation facilities community's requirements from purely algorithmic…

The availability of large-scale datasets on which to train, benchmark and test algorithms has been central to the rapid development of machine learning as a discipline and its maturity as a research discipline. Despite considerable…

Contemporary Distributed Computing Systems (DCS) such as Cloud Data Centres are large scale, complex, heterogeneous, and distributed across multiple networks and geographical boundaries. On the other hand, the Internet of Things…

In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are fundamentally reshaping the field. This perspective article…

We've developed a scalable and sustainable online atomic data portal with an automated interface for easy update and addition of new data. The current portal provides energies, transition matrix elements, transition rates, radiative…

The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…

Multi-Agent Systems (MAS) powered by Large Language Models (LLMs) are emerging as a powerful paradigm for solving complex, multifaceted problems. However, the potential of these systems is often constrained by the prevalent plan-and-execute…

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

Ocean modelling requires the production of high-fidelity computational meshes upon which to solve the equations of motion. The production of such meshes by hand is often infeasible, considering the complexity of the bathymetry and…

High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…

A general approach describing quantum decision procedures is developed. The approach can be applied to quantum information processing, quantum computing, creation of artificial quantum intelligence, as well as to analyzing decision…

The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…