Compositional neural networks for multimodal X-ray and neutron scattering inversion

Valentin Munteanu, Alexander Hinderhofer, Dmitry Lapkin, Vladimir Starostin, Frank Schreiber

X-ray and neutron scattering are indispensable for structural characterization across condensed-matter physics and materials science. Yet, because scattering experiments generally record intensities without phase information, distinct structures can yield similar scattering patterns, rendering the corresponding inverse problems non-unique. This ambiguity can be reduced by combining complementary measurements, but their integration into machine-learning frameworks remains challenging. Here we introduce a modular framework for probabilistic multi-measurement analysis based on prior-amortized flow matching. Single-observation posterior estimators are trained separately for individual observation types or physical probes and combined only at inference time through a compositional sampler. This late fusion approach allows pretrained single-observation models to be reused without dedicated joint retraining. As a case in point, we consider reflectometry, which provides depth-resolved, nanometer-scale information about thin films and interfaces. Our single-observation demonstrations span X-ray, time-of-flight neutron and polarized neutron reflectometry. In separate co-refinement studies,…