Phase seeding may provide a gateway to structure solution by deep learning
The phase-seeding method proposed by Carrozzini et al. [(2025), Acta Cryst. A81, 188-201] introduces a strategy for integrating artificial intelligence (AI) with established ab initio phasing techniques. Rather than presenting an AI-based phasing solution itself, the authors demonstrate how traditional crystallographic methods can be significantly enhanced if provided with a small subset of approximate phase values - a `phase seed' - that could, in principle, be generated by a machine learning model. By discretizing phase values into a few angular bins, the method transforms the continuous phase problem into a classification task, thereby reducing the computational burden on AI training. This hybrid approach shows promise for improving structure solution, particularly for large and complex non-centrosymmetric crystals, and opens a pathway for future AI-assisted crystallographic workflows.
Authors
- Anders Ø. Madsen (ORCID: https://orcid.org/0000-0001-5422-8076)
Institutions
- University of Copenhagen (DK)
Publication Details
- Journal
- Acta Crystallographica Section A Foundations and Advances
- Published
- 2025-05-29
- DOI
- https://doi.org/10.1107/s2053273325004814
- Citations
- 2
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 1.04