Fig. 1: Illustration of the polymer space and the learning framework. | Nature Communications

Fig. 1: Illustration of the polymer space and the learning framework.

From: Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Fig. 1

a The polymer space and molecular dynamics simulation workflow. b Ionic conductivity as a function as simulation time from six independent 5 ns MD runs for the same polymer, showing the random errors caused by the amorphous structure initialization. c Ionic conductivity as a function as simulation time for five different polymers, showing the long simulation time needed for convergence. (Polymer structures for (b, c) are provided in the supplementary information.) d Multitask learning framework to reduce the random and systematic errors from MD simulations.

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