CORDIS Project
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This project aims to develop advanced machine learning models that can predict reaction profiles of chemical processes with high accuracy. By leveraging extensive data from quantum calculations, it seeks to provide chemists with tools for optimizing reactions and designing new catalysts.
Large and diverse property data sets of relaxed molecules and crystals, resulting from computationally demanding quantum calculations, have recently been used to train machine learning models of various energetic and electronic properties.
We propose to advance these techniques to a level where they can also describe reaction profiles, i.e. reactive non-equilibrium processes which traditionally would require quantum chemistry treatment.
The resulting quantum machine learning (QML) models will pr…
TECHNISCHE UNIVERSITAT BERLIN
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Switzerland, Basel
Type: University / higher education
Activity type: Higher or Secondary Education Establishments
SME: No
Austria, Wien
Type: University / higher education
Activity type: Higher or Secondary Education Establishments
SME: No
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