Theoretical and Computational Chemistry

Four-dimensional spacetime atomistic artificial intelligence models



We demonstrate that artificial intelligence (AI) can learn four-dimensional (4D) atomistic systems in the spacetime continuum. Given the initial conditions – nuclear positions and velocities at time zero – the proposed 4D-atomistic AI (4D-A2I) models can predict nuclear positions at any time in the future or past for the simplest systems as we show for H2. For larger polyatomic molecules, AI is capable of learning distant but finite future as we demonstrate for an ethanol molecule. 4D-A2I models provide direct access to a multitude of properties at a given time such as geometries, velocities, forces, and energies which can be used in simulating physicochemical transformations and spectra. Our approach can be used as a cost-efficient alternative to traditional molecular dynamics. We show an example of a 4D-A2I model describing the dynamical behavior of ethanol at the coupled-cluster level with the speed of one nanosecond simulation time per one hour wall-clock time on a single GPU card – a previously unachievable feat with traditional Born–Oppenheimer molecular dynamics. 4D-A2I model is also demonstrated to provide direct access to atomistic time-resolved details of physicochemical transformations.


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