Related papers: Molecular and Materials Basic Ontology: developmen…
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.…
Advancements of both computational and experimental tools have recently led to significant progress in the development of new advanced and functional materials, paralleled by a quick growth of the overall amount of data and information on…
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) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular…
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…
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…
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…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…
The Internet of Bio-nano Things is a significant development for next generation communication technologies. Because conventional wireless communication technologies face challenges in realizing new applications (e.g., in-body area networks…
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 theory, ontology-based process modelling (OBPM) bares great potential to extend business process management. Many works have studied OBPM and are clear on the potential amenities, such as eliminating ambiguities or enabling advanced…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
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,…
Machine-learning (ML) techniques have revolutionized a host of research fields of chemical and materials science with accelerated, high-efficiency discoveries in design, synthesis, manufacturing, characterization and application of novel…
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…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…
The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…
Ontologies are widely used in materials science to describe experiments, processes, material properties, and experimental and computational workflows. Numerous online platforms are available for accessing and sharing ontologies in Materials…
The General Formal Ontology (GFO) is a top-level ontology that is designed to formally describe different domains of reality. Most recent advancements within GFO have been made in defining its modules of space and material objects, defining…