QuChemPedIA@home: Difference between revisions
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'''QuChemPedIA@home''' (short for '''Qu'''antum '''Chem'''istry Collaborative Encyclop'''edIA''', with a nod to ''Intelligence Artificielle'') was a [[volunteer computing]] project running on the [[BOINC]] platform, hosted at the [[University of Angers]] in France. Active from October 2019 to April 2023, the project recruited volunteers worldwide to donate idle CPU time to run [[density functional theory]] (DFT) quantum chemistry calculations on small organic molecules. Its ultimate goal was to build an open encyclopedia of quantum molecular chemistry results and to fuel artificial intelligence research aimed at drug discovery, materials science, and energy applications. | '''QuChemPedIA@home''' (short for '''Qu'''antum '''Chem'''istry Collaborative Encyclop'''edIA''', with a nod to ''Intelligence Artificielle'') was a [[volunteer computing]] project running on the [[BOINC]] platform, hosted at the [[University of Angers]] in France. Active from October 2019 to April 2023, the project recruited volunteers worldwide to donate idle CPU time to run [[density functional theory]] (DFT) quantum chemistry calculations on small organic molecules. Its ultimate goal was to build an open encyclopedia of quantum molecular chemistry results and to fuel artificial intelligence research aimed at drug discovery, materials science, and energy applications. | ||
== Background and motivation == | == Background and motivation == | ||
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== Scientific objectives == | == Scientific objectives == | ||
[[File:Formaldehyde Molecular Orbitals.jpg|thumb|383x383px|Molecular orbitals of formaldehyde computed with quantum chemistry methods. QuChemPedIA@home computed similar properties for hundreds of thousands of small organic molecules.]] | |||
=== Building an open quantum chemistry encyclopedia === | === Building an open quantum chemistry encyclopedia === | ||
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* The energy of the Lowest Unoccupied Molecular Orbital (LUMO), <math>E_{\text{LUMO}}</math> | * The energy of the Lowest Unoccupied Molecular Orbital (LUMO), <math>E_{\text{LUMO}}</math> | ||
* The HOMO-LUMO gap, <math>\Delta E = E_{\text{LUMO}} - E_{\text{HOMO}}</math>, which describes the molecule's chemical reactivity and optical properties | * The HOMO-LUMO gap, <math>\Delta E = E_{\text{LUMO}} - E_{\text{HOMO}}</math>, which describes the molecule's chemical reactivity and optical properties | ||
=== Work unit distribution === | === Work unit distribution === | ||
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== Project history == | == Project history == | ||
[[File:Molecular Orbitals for Water.png|thumb|376x376px|Molecular orbital diagram for a water molecule. QuChemPedIA@home calculated similar frontier orbital properties (HOMO and LUMO energies) for hundreds of thousands of small organic molecules.]] | |||
=== Launch (October 2019) === | === Launch (October 2019) === | ||
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== Context: the QM9 and PC9 benchmarks == | == Context: the QM9 and PC9 benchmarks == | ||
[[File:Gallic acid ESP.png|thumb|338x338px|Electrostatic potential map (ESP) of gallic acid, a type of visualization generated from DFT output files like those collected by QuChemPedIA@home.]] | |||
QuChemPedIA@home's work was closely connected to two benchmark datasets used in molecular machine learning: | QuChemPedIA@home's work was closely connected to two benchmark datasets used in molecular machine learning: | ||
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The molecular generator EvoMol, developed in conjunction with the project, is open-source and hosted on GitHub at {{URL|https://github.com/jules-leguy/EvoMol}}. The related QuChemReport tool for reading and analyzing NWChem output logs is also open-source, available at {{URL|https://github.com/tcauchy/quchemreport}}. | The molecular generator EvoMol, developed in conjunction with the project, is open-source and hosted on GitHub at {{URL|https://github.com/jules-leguy/EvoMol}}. The related QuChemReport tool for reading and analyzing NWChem output logs is also open-source, available at {{URL|https://github.com/tcauchy/quchemreport}}. | ||
The BOINC server ran on hardware maintained by the LERIA laboratory at the University of Angers. Computing tasks for Linux users ran natively, while Windows and macOS volunteers required VirtualBox to be installed to run the virtual machine wrapper.<ref name="bcwiki" /> | The BOINC server ran on hardware maintained by the LERIA laboratory at the University of Angers. Computing tasks for Linux users ran natively, while Windows and macOS volunteers required VirtualBox to be installed to run the virtual machine wrapper.<ref name="bcwiki" /> | ||