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Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
The Fusion Synthesis Engine (FUSE) is a state-of-the-art software suite designed to revolutionize fusion power plant design. FUSE integrates first-principle models, machine learning, and reduced models into a unified framework, enabling…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
The CASPER (Collaboration for Astronomy Signal Processing and Electronic Research) toolflow is a widely used framework for designing and implementing digital signal processing systems, particularly in the field of radio astronomy. It…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
SISSO (sure-independence screening and sparsifying operator) is an artificial intelligence (AI) method based on symbolic regression and compressed sensing widely used in materials science research. SISSO++ is its C++ implementation that…
The open source software (OSS) assessment has become important given the increased adoption of OSS in commercial product development. Researchers proposed many OSS assessment models. However, little is known about the industrial relevance…
Modern systems are increasingly connected and more integrated with other existing systems, giving rise to \textit{systems-of-systems} (SoS). An SoS consists of a set of independent, heterogeneous systems that interact to provide new…
While high-capacity AI models have advanced state-of-the-art performance, their practical deployment is often hindered by high inference costs, environmental impact, and a "one-size-fits-all" approach that ignores varying sample complexity.…
Numerical simulation of plasma discharges is often performed by models developed in-house and coupling externally and separately written codes. The MOOSE (Multiphysics Object Oriented Simulation Environment) framework provides tools for…
Progress in several areas of computer science has been enabled by comfortable and efficient means of experimentation, clear interfaces, and interchangable components, for example using OpenCV for computer vision or ROS for robotics. We…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the…
The use of Bayesian adaptive designs for randomised controlled trials has been hindered by the lack of software readily available to statisticians. We have developed a new software package (Bayesian Adaptive Trials Simulator Software -…
HPC systems expose many configuration parameters that jointly drive competing objectives. Existing tools such as autotuners recommend good configurations but do not identify minimal changes for a near-miss configuration to meet a…
In recent years, conversational recommender system (CRS) has received much attention in the research community. However, existing studies on CRS vary in scenarios, goals and techniques, lacking unified, standardized implementation or…
Emerging workloads, such as graph processing and machine learning are approximate because of the scale of data involved and the stochastic nature of the underlying algorithms. These algorithms are often distributed over multiple machines…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
Since the late 2010s, quantum computers have become commercially available, and the number of services that users can run remotely via cloud servers is increasing. In Japan, several domestic superconducting quantum computing systems,…
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…