Evaluating on out-of-distribution samples
Cutting the dataset to train a model only on samples below 100 K, we test the model's ability to predict on materials with true Tc greater than 100 and the results are not good.
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
10mo
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