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.

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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
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article

Phase seeding may provide a gateway to structure solution by deep learning

Anders Ø. Madsen
2 citations
Acta Crystallographica Section A Foundations and Advances
Machine Learning in Materials Science
1.04
article

Phase seeding may provide a gateway to structure solution by deep learning

Anders Ø. Madsen
article en
2 citations

Abstract

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.

Acta Crystallographica Section A Foundations and AdvancesVol. 81(4)
University of Copenhagen (DK)
Openalex Percentile: Top 25%
Machine Learning in Materials Science
1.04
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Phase seeding may provide a gateway to structure solution by deep learning — Anders Ø. Madsen · Acta Crystallographica Section A Foundations and Advances (2025) | TGRS Research Map | TGRS