Using the 256 dimensional latent space output from the Orb model, we visualize the 3DSC(MP) dataset using t-SNE and UMAP. The UMAP projection has been given the target for learning a manifold that keeps similar Tc materials close together.
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Plot produced by taking the features generated by Orb (256 dim output) and visualizing different dimensionality reduction methods on them and coloring the point by Tc from the 3DSC database.
Using the 256 dimensional latent space output from the Orb model, we visualize the 3DSC(MP) dataset using UMAP with direction from Tc labels. Hover a point to see Tc, formula, and Material Project identifier.
From the 3465 configurations, representing X materials, we have the following ROC curve.