calyr.aí Pythia Application
SAXS Pythia
Reconstructing molecular assembly structure from small-angle X-ray scattering profiles.
Scattering data → PYTHIA S-Layer → Assembly inference → Structural model
Small-Angle Scattering Oracle
The SAXS Pythia applies PYTHIA structural inference to solution scattering data. It infers the hidden three-dimensional organization of macromolecular assemblies from one-dimensional scattering curves, combining physics-based constraints with probabilistic multi-scale reasoning.
Inference Layers
- Scattering curve decomposition
- Shape envelope reconstruction
- Symmetry constraint application
- Multi-scale assembly modelling
- Probabilistic structure ranking
- Physics validation layer
Input / Output
Input
- SAXS / SANS scattering profiles
- Sequence or stoichiometry priors
- Experimental metadata
Output
- 3D assembly envelope
- Subunit arrangement probability
- Structural model ensemble