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Orb to Catboost Tc prediction parity plot

Evaluating the validation set (1155 samples) on the trained CatBoost model to predict Tc.

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Orb latent space to Tc prediction
After reading the MatterSim paper, the authors proposed the idea of using the MLFF's latent space as a direct property prediction feature set. Earlier, and I had been thinking about using a VAE (or s
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Orb latent space Tc prediction classifier parity plot

Not a very robust report yet. We're not through all the data points and these results come from a few different models (trained with more data as it came available)

Orb latent space Tc classifier eval parity plot

Interactive plot of predicted vs. true Tc on the evaluation set.

Orb latent space Tc classifier train and eval dataset Tc histogram

Visualizing the counts of materials in the training and evaluation dataset by their Tc. First bin is non-superconductors, the rest are ranges of 20 K increments.

Out of target distribution parity plot

Seeing how the Orb latent space classifier model predicts materials with Tc greater than 90 K, when the model was only trained on materials with Tc less than 90 K.