TransVAE-CSP replaces the encoder in the CDVAE crystal generator with an equivariant transformer and per-dataset radial basis functions, improving reconstruction and generation on three benchmark datasets.
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Transformer-Enhanced Variational Autoencoder for Crystal Structure Prediction
TransVAE-CSP replaces the encoder in the CDVAE crystal generator with an equivariant transformer and per-dataset radial basis functions, improving reconstruction and generation on three benchmark datasets.