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Interactive 3D latent space exploration with Tc

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Orb latent space exploration

This is a continued deep-dive into the latent space generated by the Orb model prior to it's MLFF tasks. I have been attempting to train a model on Tc prediction using this latent space as a feature v

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Orb latent space Tc classifier train and eval dataset Tc histogram

Visualizing the counts of materials in the training and evaluation dataset by their Tc. First bin is non-superconductors, the rest are ranges of 20 K increments.

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Orb latent space Tc classifier eval parity plot

Interactive plot of predicted vs. true Tc on the evaluation set.

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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 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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