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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks - Nature Computational Science

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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks - Nature Computational Science

Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of molecules adsorbed on surfaces. This is done via density functional theory but for large organic molecules it requires enormous computational time, compromising the viability of the approach. Here we present GAME-Net, a graph neural network to quickly evaluate the adsorption energy.

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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks - Nature Computational Science

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Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks - Nature Computational Science

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