Marie

This website presents a proof-of-concept search engine system for accessing chemical data from the World Avatar Knowledge Graph and the Wikidata Knowledge Graph. The Knowledge Graphs offers inter-connected data from chemical kinetics to chemical and physical properties of species and many other domains. We modelled the chemistry knowledge using various knowledge graph embedding techniques and leverage pre-trained BERT model to interpret questions posed by users. This website is a demonstration of the system described by the preprint "Marie and BERT".

Marie is a question answering system for knowledge graphs with a natural language interface. If the user would like to query OntoSpecies using SPARQL, please follow this link.

Please note that Marie is still under development and the accuracy of the results will increase with further refinement of the underlying ontologies.

To use the Marie search engine, type a question into the field below, or select one of the provided sample questions.

Answer



Results


From the World Avatar
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Example Questions

Calculate on the fly
  • What is the heat capacity of C3H4O
  • What is the power conversion efficiency of TiO2
  • What are the thermal properties of C2H2?
  • What is the gibbs energy of CO AT 500 K
  • What is the power conversion efficiency of NH3
To find instances based on their numerical attributes
  • Find all species with boiling point above 0 celsius
  • What are the chemical species having molecular weight around 150 g/mol
  • Show MoPs with molecular weight more than 10000 dalton
To find reactions with certain reactants or products
  • Find reactions with O2 as reactant
  • What chemical reactions have H2O as a product
  • Chemical reactions with H2 and O2 as reactants
To search properties of molecules
  • What is the charge of Benzene?
  • How many heavy atoms are in C2H2O3?
  • What is the number of heavy atoms in C2H2O3?
  • Topological Polar Surface Area of methane?
  • Show the iupac name of CH2O2?
  • What is the exact mass of C16H34O?
  • Chemical formula of 5-hydroxysalicylic acid?
  • How many rotatable bonds are in C11H16O4?
  • Whats the number of covalent unit C12H24O2?
  • What is the charge of H57NO6PC26+?
  • CH3O5P's complexity?
  • What is the molecular weight of CH4?
  • What is the dipole moment of Benzene?
  • Lennard jones diameter of carbon dioxide
  • Lennard jones well depth of methane
  • Rotational relaxation collision number of H2O2
  • What is the spin multiplicity of H2O?
  • What is the geometry of CO2?
MoPs questions
  • List the Chemical Building Units with 2-linear as the Generic Building Unit
  • List the MOPs with (3-pyramidal)8(2-bent)12(Cs) as the assembly model
  • Give the assembly model types that can be created with [(C4H2S)(CO2)2] as the CBU
  • List the MOPs with assembly model (3-planar)4(3-pyramidal)4(Td)
  • List the Chemical Building Units with 2-linear as the Generic Building Unit
  • List the Chemical Building Units with 2-bent as the Generic Building Unit
  • Give the MOPs which are triangular
  • Give the MOPs which are Anticuboctahedron shaped
  • List the MOPs with (3-pyramidal)8(2-bent)12(Cs) as the assembly model
  • Show all the MOPs which have Cuboctahedron shape


This content was developed, tested, and documented by the following commercial and academic partners. For more information on each institution, please follow the links listed below.
CMCL Innovations
cmclinnovations.com 		Computational Modelling Group
como.ceb.cam.ac.uk 		Cambridge CARES
cares.cam.ac.uk