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. 2019 Mar 22;5(3):eaav1190. doi: 10.1126/sciadv.aav1190

Fig. 3. ANN-ECG performance on rigid and flexible configurations.

Fig. 3

2D histograms of ANN-ECG performance with a (A) 300 K/flexible trained model applied to 300 K/flexible test set, (B) 500 K/flexible trained model applied to 500 K/flexible test set, (C) 300 K/flexible model applied to 300 K/rigid test set, and (D) 500 K/flexible model applied to 500 K/rigid test set. Color bar denotes the probability distribution of predicted values, and the inset shows the prediction in the interval of the highest-energy HOMO.