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Learning Self-Supervised Representations of Powder-Diffraction Patterns

Tallennettuna:
Julkaisussa:Crystals vol. 15, no. 5 (2025), p. 393
Päätekijä: Das Shubhayu
Muut tekijät: Vorholt, Markus, Houben, Andreas, Dronskowski, Richard
Julkaistu:
MDPI AG
Aiheet:
Crystal structure
X ray powder diffraction
Machine learning
Accuracy
Self-supervised learning
Neural networks
Classification
X-ray diffraction
Crystallography
Algorithms
Diffraction patterns
Representations
Extinction
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Abstrakti:The potential of machine learning (ML) models for predicting crystallographic symmetry information from single-phase powder X-ray diffraction (XRD) patterns is investigated. Given the scarcity of large, labeled experimental datasets, we train our models using simulated XRD patterns generated from crystallographic databases. A key challenge in developing reliable diffraction-based structure-solution tools lies in the limited availability of training data and the presence of natural adversarial examples, which hinder model generalization. To address these issues, we explore multiple training pipelines and testing strategies, including evaluations on experimental XRD data. We introduce a contrastive representation learning approach that significantly outperforms previous supervised learning models in terms of robustness and generalizability, demonstrating improved invariance to experimental effects. These results highlight the potential of self-supervised learning in advancing ML-driven crystallographic analysis.
ISSN:2073-4352
DOI:10.3390/cryst15050393
Lähde:Materials Science Database