fig3

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 3. (A) Training and test set MSE of ANN models under FPS in interpretable space (FPS-A, blue), regression space (FPS-B, cyan), casually selected space (FPS-C, red), and RS (gray) across different training sizes; (B) Distribution of ΔMSE for different sampling methods across various training sizes, with FPS-A and FPS-B exhibiting negative ΔMSE between training sizes of 0.2 and 0.5; (C) Loss curves for training and test sets under different sampling methods at a training size of 0.3. Loss curves for FPS-A and FPS-B remain stable with increasing training epochs, indicating lower variability, with A and B showing better performance than C. MSE: Mean squared error; ANN: artificial neural network; FPS: farthest point sampling; RS: random sampling.

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