Related papers: XASDB -- Design and Implementation of an Open-Acce…
Fundamental atomic transition parameters, such as oscillator strengths and wavelengths, play a key role in modelling and understanding the chemical composition of stars in the universe. Despite the significant work under way to produce…
We present the spectral atlas of sources observed in low resolution with the Infrared Spectrograph on board the Spitzer Space Telescope. More than 11,000 distinct sources were extracted using a dedicated algorithm based on the SMART…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
Summary: Biospectrogam is an open-source software for the spectral analysis of DNA and protein sequences. The software can fetch (from NCBI server), import and manage biological data. One can analyze the data using Digital Signal Processing…
The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of X-ray absorption…
Database engines have historically absorbed many of the innovations in data processing, adding features to process graph data, XML, object oriented, and text among many others. In this paper, we make the case that it is time to do the same…
We present BAX, Base de Donn\'ees amas de galaxies X (http://webast.ast.obs-mip.fr/bax), a project aiming at building a comprehensive database dedicated to X-rays clusters of galaxies allowing detailed information retrieval. BAX provides…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
This study aims to enhance data consistency in NoSQL databases, traditionally designed with BASE properties, as opposed to the strong consistency guaranteed by ACID principles in RDBMS. We introduce a comprehensive four-stage server-side…
There is a growing demand for supporting inference queries that combine Structured Query Language (SQL) and Artificial Intelligence / Machine Learning (AI/ML) model inferences in database systems, to avoid data denormalization and transfer,…
Most materials science datasets are limited to atomic geometries (e.g., XYZ files), restricting their utility for multimodal learning and comprehensive data-centric analysis. These constraints have historically impeded the adoption of…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Single-image super-resolution (SISR) is a fundamental problem in computer vision that aims to reconstruct high-resolution (HR) images from low-resolution (LR) inputs. Although convolutional neural networks (CNNs) have achieved substantial…
Laser-driven compact particle accelerators can provide ultrashort pulses of broadband X-rays, well suited for undertaking X-ray absorption spectroscopy measurements on a femtosecond timescale. Here the Extended X-ray Absorption Fine…
The Heusler compounds have provided a playground of material candidates for various technological applications based on their highly diverse and tunable properties, controlled by chemical composition and crystal structure. However, physical…
Battery safety is critical in applications ranging from consumer electronics to electric vehicles and aircraft, where undetected anomalies could trigger safety hazards or costly downtime. In this study, we present OSBAD as an open-source…
The eXtended CASA Line Analysis Software Suite (XCLASS) is a toolbox for the Common Astronomy Software Applications package (CASA) containing new functions for modeling interferometric and single dish data. Among the tools is the myXCLASS…
Extracting molecular structure-activity relationships (SARs) from scientific literature and patents is essential for drug discovery and materials research. However, this task remains challenging due to heterogeneous document formats and…
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches.…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…