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Evaluating the validation set (1155 samples) on the trained CatBoost model to predict Tc.
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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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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.
Interactive plot of predicted vs. true Tc on the evaluation set.
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)