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QuChemPedIA

Molecular chemistry is lagging behind in term of open science. Although modelization by quantum mechanics applied to chemistry has become almost mandatory in any major publications, computational raw data is most of the time kept in the labs or destroyed. Furthermore, the softwares used in this domain tend to lack effective quality control and computational details are usually incomplete in the articles. Information may not be reused or reproduced. The first objective of this project is to constitute a large collaborative open platform that will cure and store quantum molecular chemistry results. Original output files will be available to be reused to tackle new chemical studies for different applications. Machine learning and more generally artificial intelligence applied to chemistry data promises to revolutionize the domain in the near future, but these methodes required a lots of data hat this project will be able to provide.

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