Uni-XAS: Alignment-Driven Bidirectional Multimodal Learning for X-ray Absorption Spectroscopy

X-ray absorption spectroscopy (XAS) is a key technique for probing local atomic environments, yet learning based modeling must bridge two heterogeneous modalities: 1D continuous spectra and 3D atomic structures.

Existing approaches typically decouple forward spectrum prediction and inverse structure inference into separate regression tasks, hindering shared representation learning.

Moreover, severe permutation ambiguity among identical atoms often limits inverse modeling to coarse structure descriptors rather than explicit 3D structure generation.

In this work, we present Uni-XAS, a unified benchmark and learning framework that reframes bidirectional XAS modeling as a cross-modal alignment and conditional generation problem.

We first propose XASLip, an alignment recipe coupling a physics-aware spectral encoder with an absorberaware manifold optimization strategy to resolve fine-grained intra-element coordination variations.

Building upon this shared latent space, we formulate forward prediction as anchored absolute-spectrum generation via retrieval-augmented decoding, effectively preventing physical scale collapse and energy drift.

For the inherently ill-posed inverse problem, we introduce Permutation-Rectified Flow Matching, which integrates type-wise optimal transport into a continuous generative flow to provide a principled solution to ligand permutation ambiguity without relying on heavy high-order equivariant architectures.

Evaluated on a largescale standardized benchmark of 328,839 structure-spectrum pairs, Uni-XAS demonstrates strong performance in cross-modal retrieval, accurate absolute-spectrum prediction, and composition-conditional 3D structure generation, establishing a scalable, reproducible, and protocol-consistent foundation for multimodal learning and standardized evaluation in scientific spectroscopy.