AI4MD: Artificial Intelligence for Molecular Modelling

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This is PetraOs newest project, that offers a new approach for molecular modelling and material design at nanoscale. We developed a new software framework that uses machine learning algorithms to speed up molecular dynamics and quantum chemical structure calculations. The framework aims to speedup process of material modelling and simulations at molecular or sub-molecular level: with help of AI4MD the job one would submit to supercomputer can be performed at your home laptop in a matter of minutes, not days.

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The first demonstration of the framework will be performed at the Joint ISAF/EMF/ICE/IWPM/PFM Conference, which will be held in Lausanne from  July 14th to July 19th, 2019.
 

If interested in the project please contact us for more information.