Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers

A Tripodo and G Cordella and F Puosi and M Malvaldi and D Leporini, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 23, 9322 (2022).

DOI: 10.3390/ijms23169322

Two neural networks (NN) are designed to predict the particle mobility of a molecular glassformer in a wide time window ranging from vibrational dynamics to structural relaxation. Both NNs are trained by information concerning the local structure of the environment surrounding a given particle. The only difference in the learning procedure is the inclusion (NN A) or not (NN B) of the information provided by the fast, vibrational dynamics and quantified by the local Debye-Waller factor. It is found that, for a given temperature, the prediction provided by the NN A is more accurate, a finding which is tentatively ascribed to better account of the bond reorientation. Both NNs are found to exhibit impressive and rather comparable performance to predict the four-point susceptibility chi(4) (t) at tau(alpha), a measure of the dynamic heterogeneity of the system.

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