PXtal: Learning to Align Powder X-Ray Diffraction and Crystal Structures under Information Asymmetry across Modalities
Scientific multimodal learning commonly assumes that paired views are comparably informative. Powder X-ray diffraction (PXRD) makes this mismatch explicit: compressing a three-dimensional crystal structure into a one-dimensional diffraction pattern loses information and makes the pattern harder to connect to the crystal structure that produced it. We introduce PXtal, a framework for learning aligned PXRD and crystal representations under this physically imposed information asymmetry. PXtal uses Unbalanced Optimal Transport (UOT) to adapt the cross-modal coupling and coupling-level generalized Kullback-Leibler (GKL) divergence to supervise the full transport plan. Across six test sets, inc...
| Authors | Zhuoran Yang, Christopher M. Collins, Bei Peng et al. |
|---|---|
| Primary category | cs.LG |
| Published | 7 October 2026 |
| Last updated at source | 7 October 2026 |
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