Result (from Google Knowledge Graph)


Result (from Wolfram Alpha)



Example questions




General Computational Quantum Chemistry

To query computational quantum-related data about molecules

  show me the vibration frequency of H2O2

  find the gaussian files of c8h14

  what is the symmetry number of C8H14

  what is the spin multiplicity of C8H14

  electronic energy of C2H2O2

  show the formal charge of C3H6

  what is the geometry type of C2H2O2

Kinetic and thermodynamic

To query kinetic and thermodynamic data about molecules

  what is the lennard jones well depth of   C2H2O2

  polarizability of C2H2O2

  what is the dipole moment of C2H2O2

  rotational relaxation collision number of   HOCH2O2H

Reactions and Mechanisms

To query reactions and mechanisms and their properties

  what reaction produces H2 + OH

  is the reaction H + H2O == H2 + OH   reversible

  what reaction has CH4 as reactant

  what mechanism contains CH4 + OH

  reaction rate of H + O2 -> O + OH



Molecule classes

To query properties of a certain class of molecules.

  mass of aromatic hydrocarbons

  Molecular model of aromatic hydrocarbons

  Chemical structure of aromatic hydrocarbons

Conditional queries

To find molecules meeting certain conditions

  chemical formula of alkanol with heat capacity   less than 15

  mass of aromatic hydrocarbons with mass less   than 170

  aromatic hydrocarbons with mass less than 170   

  chemical formula of alkanol with heat capacity   less than 15

Query by SMILES

To find molecules by their SMILES

  what is the molecular weight of c1ccccc1

  show me the molecular model of CH2=CHCHO

  show me the ionization energy of   C1=CC=CC=C1

  what is the heat capacity of c1=cc=cc=c1

Molecule properties

To query molecule properties

  Molecular weight of ch4

  chemical structure of benzene

  standard enthalpy of formation of methane

  what is the heat capacity of ethanedionic acid

About

This website presents a proof-of-concept Question Answering 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 trained a question type classification model and an entity extraction model to interpret chemistry-related questions of interest. The system has a novel design which applies a topic model to identify the question-to-ontology affiliation to improve its accuracy.

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