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Star-forming regions show a rich and varied chemistry, including the presence of complex organic molecules - both in the cold gas distributed on large scales, and in the hot regions close to young stars where protoplanetary disks arise.…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
NASA JPL scientists working on the micro x-ray fluorescence (microXRF) spectroscopy data collected from Mars surface perform data analysis to look for signs of past microbial life on Mars. Their data analysis workflow mainly involves…
Glycolaldehyde (HOCH2CHO) is the most straightforward sugar detected in the Interstellar Medium (ISM) and participates in the formation pathways of molecules fundamental to life, red such as ribose and derivatives. Although detected in…
Foundation models, as a mainstream technology in artificial intelligence, have demonstrated immense potential across various domains in recent years, particularly in handling complex tasks and multimodal data. In the field of geophysics,…
The composition of the protoplanetary disc is linked to the composition of the host star, where a higher overall metallicity of the host star provides more building blocks for planets. However, most planet formation simulations only link…
Numerical methods have become a powerful tool for research in astrophysics, but their utility depends critically on the availability of suitable simulation codes. This calls for continuous efforts in code development, which is necessitated…
With the advent of large spectroscopic surveys the amount of high quality chemo-dynamical data in the Milky Way (MW) increased tremendously. Accurately and correctly capturing and explaining the detailed features in the high-quality…
Metaquerying is a datamining technology by which hidden dependencies among several database relations can be discovered. This tool has already been successfully applied to several real-world applications. Recent papers provide only…
Digital reticular chemistry relies on accurate crystal structures to power computational screening, data-driven discovery, and structure-property analysis, yet recent studies reveal that more than half of the top-performing candidates in…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
The goal of the Collaborative Research Center 1625 is the establishment of a scientific basis for the atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces. Next to materials synthesis in…
The ability to compose learned concepts and apply them in novel settings is key to human intelligence, but remains a persistent limitation in state-of-the-art machine learning models. To address this issue, we introduce COGITAO, a modular…
We propose a computational framework, Hetero-EUCLID, for segmentation and parameter identification to characterize the full hyperelastic behavior of all constituents of a heterogeneous material. In this work, we leverage the Bayesian-EUCLID…
A comprehensive database of magnetic materials is valuable for researching the properties of magnetic materials and discovering new ones. This article introduces a novel workflow that leverages large language models for extracting key…
Predicting the thermodynamic properties of mixtures is crucial for process design and optimization in chemical engineering. Machine learning (ML) methods are gaining increasing attention in this field, but experimental data for training are…
Hydroclimatic processes are characterized by heterogeneous spatiotemporal correlation structures and marginal distributions that can be continuous, mixed-type, discrete or even binary. Simulating exactly such processes can greatly improve…
The discovery and optimization of materials for specific applications is hampered by the practically infinite number of possible elemental combinations and associated properties, also known as the `combinatorial explosion'. By nature of the…
Formaldehyde is a key precursor in the formation routes of many complex organic molecules (COMs) in space. It is also an intermediate step in CO hydrogenation sequence that leads to methanol formation on the surface of interstellar grains…