fig5

Farthest point sampling in property designated chemical feature space as an effective strategy for enhancing the machine learning model performance for small scale chemical dataset

Figure 5. Comparison of MSE for training and test sets in the ANN model using FPS (yellow) and RS (blue) across various training sizes on physicochemical datasets. These datasets include the HVAP, CT, CV, and CP. MSE: Mean squared error; ANN: artificial neural network; FPS: farthest point sampling; RS: random sampling; HVAP: enthalpy of vaporization; CT: critical temperature; CV: critical volume; CP: critical pressure.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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