Uni-XAS builds a unified structure-spectrum latent space for XAS, achieving R@1 of 0.3800 for cross-modal retrieval, E0 MSE of 0.0238 eV^2 and intensity R2 of 0.9067 for forward prediction, and Best-of-5 OT-RMSD of 1.7510 A for inverse 3D generation on a 328,839-pair benchmark.
3.Common evaluation rule.ReportedE 0 errors are always computed after denormalization into eV
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Uni-XAS: Alignment-Driven Bidirectional Multimodal Learning for X-ray Absorption Spectroscopy
Uni-XAS builds a unified structure-spectrum latent space for XAS, achieving R@1 of 0.3800 for cross-modal retrieval, E0 MSE of 0.0238 eV^2 and intensity R2 of 0.9067 for forward prediction, and Best-of-5 OT-RMSD of 1.7510 A for inverse 3D generation on a 328,839-pair benchmark.