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Orb latent space features dim-reduced and colored with Tc · Files on Ouro

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Orb latent space features dim-reduced and colored with Tc

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Orb latent space to Tc prediction

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

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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.

Orb latent space Tc classifier eval parity plot

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

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.

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.