It is discouraging! The truth is that the public funding of research in France is extremely low. Sometimes we are told that our project is too ambitious, sometimes not enough. Despite many project submissions, we did not get any funding. The project was developed a few years ago with an intern and a very limited budget. You will also help our AIs to propose much more new targets for the different applications we are addressing than we could do on our own. The bottleneck for our AIs is the computing power needed to verify the properties of the generated molecules.īy supporting this project, you will help chemical researchers around the world by building a unique collection of results. Generative models would open many perspectives by greatly facilitating the screening of new molecules with many potential applications (energy, medicine, materials, etc.). Generative models aim to provide an artificial assistant, which on the one hand has learned to predict the characteristics of a molecule and estimate its cost of synthesis, and on the other hand is able to browse effectively the molecular space. The second objective of this project is to radically change the approach developing artificial intelligence and optimization methods in order to explore efficiently the highly combinatorial molecular space. 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. Machine learning and more generally artificial intelligence applied to chemistry data promises to revolutionize this area in the near future, but these methods require a lot of data that this project will be able to provide. Original output files will be available to be reused to tackle new chemical studies for different applications. The first objective of this project is to constitute a large collaborative open platform that will solve and store quantum molecular chemistry results. Furthermore, the software used in this area tend to lack effective quality control and computational details are usually incomplete in the articles and the information may not be reused or reproduced. Although modelization by quantum mechanics applied to chemistry has become almost mandatory in any major publication, computational raw data is most of the time kept in the labs or destroyed. Molecular chemistry is lagging behind in term of open science. QuChemPedIA : Quantum Chemistry encyclo Ped and Intelligence Artificielle.
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