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What is QuChemPedIA @ home?
This project is in the fields of data sciences and artificial intelligence. The goal is to revolutionize the field of quantum chemistry and molecular computing.
Molecular chemistry is defined as the study of discrete entities (molecules) and corresponds to the widest community of chemists. Hundreds of millions of molecules are known, usually containing less than a hundred atoms and less than a thousand electrons.
The chemical properties of these molecules depend on the position of the electrons, which can be calculated in an approximate way using methods from quantum mechanics. The various calculation parameters define the quality of the method and its cost in time (from a few hours to a few thousand hours per molecule). With the democratization of computational power, computer chemistry has become an essential part of chemistry research. Today, it is impossible for a human to take into account the results, even limited to the most important data, for millions of known molecules. For chemists,
The project is therefore at the frontier between artificial learning when it comes to predicting the properties of a molecule and combinatorial optimization when we seek to propose new molecules that maximize one or more objectives. The proposed methodology, which combines deep learning and constraint programming to generate molecules, is new to our knowledge and offers remarkable opportunities. Associating a cost function while predicting the synthesis routes makes it possible, for example, to propose molecules that are less costly for the environment, the basis of the green chemistry of tomorrow. The search for new photovoltaic materials is also the first of the applications we are considering.