{"title":"阶段播种可以通过深度学习为结构解决方案提供一个入口。","authors":"Anders Østergaard Madsen","doi":"10.1107/S2053273325004814","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":106,"journal":{"name":"Acta Crystallographica Section A: Foundations and Advances","volume":" ","pages":"251-253"},"PeriodicalIF":1.9000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Phase seeding may provide a gateway to structure solution by deep learning.\",\"authors\":\"Anders Østergaard Madsen\",\"doi\":\"10.1107/S2053273325004814\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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.</p>\",\"PeriodicalId\":106,\"journal\":{\"name\":\"Acta Crystallographica Section A: Foundations and Advances\",\"volume\":\" \",\"pages\":\"251-253\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2025-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section A: Foundations and Advances\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1107/S2053273325004814\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/6/10 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section A: Foundations and Advances","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1107/S2053273325004814","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/6/10 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
期刊介绍:
Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials.
The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial.
The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.