AI decreases computational time

AI decreases computational time needed to study fate of molecules subjected to light 

In transformative technologies like solar energy harvesting, photomedicine, and photoresponsive substances – Light-induced processes are crucial. Analytical researches of the dynamics of photoinduced procedures need various electronic structure computations, which are computationally costly. Experts from the University of Groningen created machine learning-based algorithms – PySurf, which minimize these calculations dramatically. PySurf is an Open source software package, issued in the Journal of Chemical and Computation.

Behavior of molecules when subjected to light

The expertise of this process is not only fundamental to vital processes in nature, like photosynthesis and vitamin D manufacturing, but it is likewise vital for the rational layout of new molecules with particular photoresponsive properties.

Artificial Inteligence

Shirin Faraji, Associate Professor in Theoretical Chemistry and the lead author of the study, said that in spite of excellent progress in hardware and computational techniques, computations of the interaction between light and molecules is still difficult. The high-level electronic structure computations are expensive for average-sized molecules; common chromophores have about 30 hefty atoms. Including the impact of the conditions at the quantum mechanical level on such a system is functionally not possible.

Faraji stated that the present software browses the whole conformational space; however, we use AI to omit parts of this conformational space search, making it a really wise search. Hence, their software needs numerous orders of magnitude less computational time than already present direct dynamics software. The team reported that the photodynamics of 2 benchmark molecules, SO2 and pyrazine, and reveal that their outcomes are similar to those acquired utilizing simulations based solely on quantum dynamics.

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Quantum chemistry

Moreover, the software was created from scratch and is very easy to adjust for distinct functions, for instance, by utilizing plug-in and process engines. Faraji stated that a Ph.D. scholar might quickly dig into the code and create a particular algorithm, e.g., a new neural-network-based algorithm.

Faraji added code to many software, most prominently Q-Chem. The new PySurf software will certainly interface with Q-Chem, and other electronic structure software as well.

First launch

The PySurf program was supported by the Dutch Research Council (NWO) Vidi program. Faraji said that they are only 1 and a half years into this 5-year project. Therefore, the existing version is the initial launch. They will further work with the PySurf to optimize it and to produce a user-friendly interface.


AI decreases computational time needed to study fate of molecules subjected to light

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