Multiscale Cross-Domain Thermochemical Knowledge-Graph.

In this paper, we develop a set of software agents which improve a knowledge-graph containing thermodynamic data of chemical species by means of quantum chemical calculations and error-canceling balanced reactions. The knowledge-graph represents species-associated information by making use of the principles of linked data, as employed in the Semantic Web, where concepts correspond to vertices and relationships between the concepts correspond to edges of the graph. We implement this representation by means of ontologies, which formalize the definition of concepts and their relationships, as a critical step to achieve interoperability between heterogeneous data formats and software. The agents, which conduct quantum chemical calculations and derive the estimates of standard enthalpies of formation, update the knowledge-graph with newly obtained results, improving data values, and adding nodes and connections between them. A key distinguishing feature of our approach is that it extends an existing, general-purpose knowledge-graph, called J-Park Simulator (http://theworldavatar.com), and its ecosystem of autonomous agents, thus enabling seamless cross-domain applications in wider contexts. To this end, we demonstrate how quantum calculations can directly affect the atmospheric dispersion of pollutants in an industrial emission use-case.

An Ontology and Semantic Web Service for Quantum Chemistry Calculations.

The purpose of this article is to present an ontology, termed OntoCompChem, for quantum chemistry calculations as performed by the Gaussian quantum chemistry software, as well as a semantic web service named MolHub. The OntoCompChem ontology has been developed based on the semantics of concepts specified in the CompChem convention of Chemical Markup Language (CML) and by extending the Gainesville Core (GNVC) ontology. MolHub is developed in order to establish semantic interoperability between different tools used in quantum chemistry and thermochemistry calculations, and as such is integrated into the J-Park Simulator (JPS)-a multidomain interactive simulation platform and expert system. It uses the OntoCompChem ontology and implements a formal language based on propositional logic as a part of its query engine, which verifies satisfiability through reasoning. This paper also presents a NASA polynomial use-case scenario to demonstrate semantic interoperability between Gaussian and a tool for thermodynamic data calculations within MolHub.