Fig. 3: Performance on correcting systematic errors. | Nature Communications

Fig. 3: Performance on correcting systematic errors.

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

Fig. 3

a, b Scatter plots showing the interpolation (a) and extrapolation (b) performance of the model on test data. Blue and green dots present the results of 5 ns MD simulations and ML predictions compared with 50 ns MD conductivities, respectively. The error bars represent the standard deviations of predictions from 10-fold cross-validation. c Change of interpolation performance with the different numbers of CV data. The red, blue, green lines denote the MAEs of linear correction, multitask model, and single-task model predicting 50 ns conductivity. The error bars represent the standard deviations of MAEs from tenfold cross-validation.

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