Related papers: MAMBO: a lightweight ontology for multiscale mater…
Recent advances in computational and experimental technologies applied to the design and development of novel materials have brought out the need for systematic, rational and efficient methods for the organization of knowledge in the field.…
Advanced materials and their applications have become a key field of research, and it looks like this trend is not going to change soon. For that reason, the need for systematic and efficient methods for organizing knowledge in the field…
The European Materials and Modelling Ontology (EMMO) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular…
In the materials design domain, much of the data from materials calculations are stored in different heterogeneous databases. Materials databases usually have different data models. Therefore, the users have to face the challenges to find…
The European Materials and Modelling Ontology (EMMO) has recently been advanced in the computational molecular engineering and multiscale modelling communities as a top-level ontology, aiming to support semantic interoperability and data…
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become…
Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse,…
The Virtual Materials Marketplace (VIMMP) project, which develops an open platform for providing and accessing services related to materials modelling, is presented with a focus on its ontology development and data technology aspects.…
In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate molecules based on the results of past tests. These molecules first need to be synthesized and then tested for…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
The rapid development of large language and vision models (LLVMs) has been driven by advances in visual instruction tuning. Recently, open-source LLVMs have curated high-quality visual instruction tuning datasets and utilized additional…
Symbolic and logic computation systems ranging from computer algebra systems to theorem provers are finding their way into science, technology, mathematics and engineering. But such systems rely on explicitly or implicitly represented…
To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
Topological materials occupy a frontier in condensed-matter physics thanks to their remarkable electronic and quantum properties, yet their cross-scale design remains bottlenecked by inefficient discovery workflows. Here, we introduce…
Growth in computational materials science and initiatives such as the Materials Genome Initiative (MGI) and the European Materials Modelling Council (EMMC) has motivated the development and application of ontologies. A key factor has been…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Ontology Matching (OM) is a cornerstone task of semantic interoperability, yet existing systems often rely on handcrafted rules or specialized models with limited adaptability. We present KROMA, a novel OM framework that harnesses Large…
Molecular communication (MC) provides a foundational framework for information transmission in the Internet of Bio-Nano Things (IoBNT), where efficiency and reliability are crucial. However, the inherent limitations of molecular channels,…
Mammography is the gold standard for the detection and diagnosis of breast cancer. This procedure can be significantly enhanced with Artificial Intelligence (AI)-based software, which assists radiologists in identifying abnormalities.…
The previously introduced Modular Ontology Modeling methodology (MOMo) attempts to mimic the human analogical process by using modular patterns to assemble more complex concepts. To support this, MOMo organizes organizes ontology design…