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 conjugate base 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.
Partners
CMCL Innovations
Computational Modelling Cambridge Ltd. (CMCL Innovations) develops and markets scientific and engineering software, and offers technical consultancy services to solve practical problems in the automotive, energy, materials and chemical industries. The company was spun out from the Department of Chemical Engineering and Biotechnology, from the University of Cambridge and has delivered over a decade of organic growth as a fully independent entity.
CoMo Group
The Computational Modelling (CoMo) group is leading the development of new numerical methods. These include methods for solving multi-dimensional population balances based on the stochastic particle method, and solving stochastic reactor models, (SRMs) which allow for fluctuations in physical quantities within a reactor model.
The CoMo Group is also active in developing and researching the use of new web-technologies, in particular in the field of Knowledge-graphs. Furthermore, we have been working on innovative web-based teaching methods in Chemical Engineering, including web-labs allowing real-life experiments to be controlled over the world wide web.
CARES
The Cambridge Centre for Advanced Research and Education (CARES) was established in 2013 as the University of Cambridge’s first research centre outside the UK. It brings together researchers from the University of Cambridge, Nanyang Technological University and National University of Singapore to work on problems relevant to Singapore and the world at large. Cambridge CARES is funded by the Singapore government through its Campus for Research Excellence and Technological Enterprise (CREATE).
