Fig. 5: Comparison of chemical space and data coverage by the original and production models. | npj Computational Materials

Fig. 5: Comparison of chemical space and data coverage by the original and production models.

From: Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning

Fig. 5

a Principal Component Analysis (PCA) plot. The PCA plot demonstrates an expanded coverage of chemical space by both the original and production models. The orange and blue dots correspond to the coverage of the original and production model, respectively, while the grey dots represent the 13,000 known polymers in our database. b Dataset comparison. A comparison between the original and production models reveals an incorporation of diverse data types. The production model integrates experimental and simulation data for permeability, diffusivity, and solubility properties.

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