Related papers: OPTIMADE, an API for exchanging materials data
Recent advancements in Artificial Intelligence (AI), particularly with Large Language Models (LLMs), have led to significant progress in narrow tasks such as image classification, language translation, coding, and writing. However, these…
We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
The need for performance measurement tools appeared soon after the emergence of the first Object-Oriented Database Management Systems (OODBMSs), and proved important for both designers and users (Atkinson \& Maier, 1990). Performance…
MPI derived datatypes are an abstraction that simplifies handling of non-contiguous data in MPI applications. These datatypes are recursively constructed at runtime from primitive Named Types defined in the MPI standard. More recently, the…
Pre-trained models (PM) have achieved promising results in content generation. However, the space for human creativity and imagination is endless, and it is still unclear whether the existing models can meet the needs. Model-generated…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
The discipline of Enterprise Application Integration (EAI) is the centrepiece of current on-premise, cloud and device integration scenarios. However, the building blocks of integration scenarios, i.e., essentially a composition of…
Artificial Intelligence (AI)-driven material design has been attracting great attentions as a groundbreaking technology across a wide spectrum of industries. Molecular design is particularly important owing to its broad application domains…
Despite progress in the development of standards for describing and exchanging scientific information, the lack of easy-to-use standards for mapping between different representations of the same or similar objects in different databases…
Many platforms for benchmarking optimization algorithms offer users the possibility of sharing their experimental data with the purpose of promoting reproducible and reusable research. However, different platforms use different data models…
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is a unified platform for multiscale, multimodal, forward, and inverse materials design. It integrates diverse theoretical and experimental approaches, including…
To perform their daily tasks, developers intensively make use of existing resources by consulting open-source software (OSS) repositories. Such platforms contain rich data sources, e.g., code snippets, documentation, and user discussions,…
Dataframes are a popular abstraction to represent, prepare, and analyze data. Despite the remarkable success of dataframe libraries in Rand Python, dataframes face performance issues even on moderately large datasets. Moreover, there is…
This paper aims to create a transition path from file-based IO to streaming-based workflows for scientific applications in an HPC environment. By using the openPMP-api, traditional workflows limited by filesystem bottlenecks can be overcome…
The development of complex functional materials poses a multi-objective optimization problem in a large multidimensional parameter space. Solving it requires reproducible, user independent laboratory work and intelligent preselection of…
This paper presents a general xml-based distributed software architecture in the aim of accessing and sharing resources in an opened client/server environment. The paper is organized as follows : First, we introduce the idea of a "General…
Data integration tasks such as the creation and extension of knowledge graphs involve the fusion of heterogeneous entities from many sources. Matching and fusion of such entities require to also match and combine their properties…
The Message Passing Interface (MPI) is the most commonly used application programming interface for process communication on current large-scale parallel systems. Due to the scale and complexity of modern parallel architectures, it is…
Nowadays, it has become a basic need to reuse existing Application Programming Interface (API), Class Libraries, and frameworks for rapid software development. Software developers often reuse this by calling the respective APIs or…