Related papers: Open-Science Platform for Computational Materials …
Open and reproducible research in materials science relies on the availability of data, code, and common metadata standards. Journal research data policies (RDPs) remain a primary mechanism by which publication norms are defined and…
Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…
In the AI-for-science era, scientific computing scenarios such as concurrent learning and high-throughput computing demand a new generation of infrastructure that supports scalable computing resources and automated workflow management on…
We present a scalable, cloud-based science platform solution designed to enable next-to-the-data analyses of terabyte-scale astronomical tabular datasets. The presented platform is built on Amazon Web Services (over Kubernetes and S3…
Open-source scientific software is effectively closed to modification by its complexity. With recent advances in technology, an agentic AI team led by a single human can now rapidly and robustly modify large codebases and re-open science to…
We recommend that NASA maintain and fund science platforms that enable interactive and scalable data analysis in order to maximize the scientific return of data collected from space-based instruments.
Science advances not only through the accumulation of facts but also through the evolution of tools. Crucially, tools are rarely used in isolation. They form tool portfolios, combinations shaped by a discipline's workflows and analytical…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
Retrieval-augmented generation is increasingly effective in answering scientific questions from literature, but many state-of-the-art systems are expensive and closed-source. We introduce Ai2 Scholar QA, a free online scientific question…
Data is a crucial raw material of this century, and the amount of data that has been created in materials science in recent years and is being created every new day is immense. Without a proper infrastructure that allows for collecting and…
The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Interoperable access to these heterogeneous data sources enables…
In this article, we focus on the importance of open research information as the foundation for transparent and responsible research assessment and discovery of research outputs. We introduce work in which we support the open research…
Advances in artificial intelligence (AI) present significant risks and opportunities, requiring improved governance to mitigate societal harms and promote equitable benefits. Current incentive structures and regulatory delays may hinder…
A ''technology lottery'' describes a research idea or technology succeeding over others because it is suited to the available software and hardware, not necessarily because it is superior to alternative directions--examples abound, from the…
Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…
In this paper, we present an educational project aimed to introduce students to the technology behind Captive Portals infrastructures. For doing this, we developed a series of modules to emphasize each of the different aspects and features…
Quantum technologies such as communications, computing, and sensing offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer…