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Over-the-air computation (AirComp) has traditionally been built on the principle of pre-embedding computation into transmitted waveforms or on exploiting massive antenna arrays, often requiring the wireless multiple-access channel (MAC) to…
We describe AMUSE, the Astrophysical Multipurpose Software Environment, a programming framework designed to manage multi-scale, multi-physics simulations in a hierarchical, extensible, and internally consistent way. Constructed as a…
As the Science Mission Directorate contemplates establishing an open code policy, we consider it timely to share our experiences as the developers of the open-source partial differential equation solver Dedalus. Dedalus is a flexible…
In the big data era of observational oceanography, passive acoustics datasets are becoming too high volume to be processed on local computers due to their processor and memory limitations. As a result there is a current need for our…
Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect in semiconductors. These workflows handle the vast number of…
Nucleation is very common physical phenomena that occur at the microscopic scale. However, due to the presence of nucleation barriers, the time scale of nucleation is usually much longer than that of microscopic particle dynamics. These…
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…
Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…
This study concerns with the diagnosis of aerospace structure defects by applying a HPC parallel implementation of a novel learning algorithm, named U-BRAIN. The Soft Computing approach allows advanced multi-parameter data processing in…
Background: Solving nuclear many-body problems with an ab initio approach is widely recognized as a computationally challenging problem. Quantum computers offer a promising path to address this challenge. There are urgent needs to develop…
AtomECS is a software package that efficiently simulates the motion of neutral atoms experiencing forces exerted by laser radiation, such as in magneto-optical traps and Zeeman slowers. The program is implemented using the…
Machine learning models are increasingly applied to biomedical data, yet their adoption in high stakes domains remains limited by poor robustness, limited interpretability, and instability of learned features under realistic data…
We present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++ implements the dynamical cluster approximation…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
Current AI paradigms, as "architects of experience," face fundamental challenges in explainability and value alignment. This paper introduces "Weight-Calculatism," a novel cognitive architecture grounded in first principles, and…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (ADC). Key design goal is to restrict adcc to this single…
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest…
Autonomous laboratories promise to accelerate discovery by coupling learning algorithms with robotic experimentation, yet adoption remains limited by fragmented software that separates high-level planning from low-level execution. Here we…