Orb latent space Tc classifier AUC

Orb latent space features dim-reduced and colored with Tc

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.

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3D latent space exploration with Tc

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.

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Orb latent space Tc classifier confusion matrix

From the 3465 configurations, representing X materials, we have the following confusion matrix. False positives and false negatives are relatively equally represented.

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Orb latent space Tc classifier AUC

Orb latent space Tc classifier AUC

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