Fig. 5: Expansion of the chemical space. | npj Computational Materials

Fig. 5: Expansion of the chemical space.

From: Polymer design for solvent separations by integrating simulations, experiments and known physics via machine learning

Fig. 5: Expansion of the chemical space.

The Principal Component Analysis (PCA) plot shows the expanded polymer chemical space covered by the updated diffusivity model (MT-PENN-2) compared to the original (ST1-PENN-1)15. Grey points represent the 13k known polymers in our database, yellow stars mark the polymers covered by the original model, and red points indicate the broader space covered by the updated model.

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