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.

in•6d

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Interactive 3D latent space exploration with Tc

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.

in•5d

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Orb latent space Tc classifier AUC

From the 3465 configurations, representing X materials, we have the following ROC curve.

in•2d

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3D latent space exploration with Tc

3D latent space exploration with Tc

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Orb latent space exploration

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Orb latent space features dim-reduced and colored with Tc

Interactive 3D latent space exploration with Tc

Orb latent space Tc classifier AUC