Dataset Information

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach.

ABSTRACT: Determination of crystal system and space group in the initial stages of crystal structure analysis forms a bottleneck in material science workflow that often requires manual tuning. Herein we propose a machine-learning (ML)-based approach for crystal system and space group classification based on powder X-ray diffraction (XRD) patterns as a proof of concept using simulated patterns. Our tree-ensemble-based ML model works with nearly or over 90% accuracy for crystal system classification, except for triclinic cases, and with 88% accuracy for space group classification with five candidates. We also succeeded in quantifying empirical knowledge vaguely shared among experts, showing the possibility for data-driven discovery of unrecognised characteristics embedded in experimental data by using an interpretable ML approach.

SUBMITTER: Suzuki Y

PROVIDER: S-EPMC7732852 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach.

Suzuki Yuta Y Hino Hideitsu H Hawai Takafumi T Saito Kotaro K Kotsugi Masato M Ono Kanta K

Scientific reports 20201211 1

Determination of crystal system and space group in the initial stages of crystal structure analysis forms a bottleneck in material science workflow that often requires manual tuning. Herein we propose a machine-learning (ML)-based approach for crystal system and space group classification based on powder X-ray diffraction (XRD) patterns as a proof of concept using simulated patterns. Our tree-ensemble-based ML model works with nearly or over 90% accuracy for crystal system classification, except ...[more]

PMID: 33311555

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Project description:Background Unlike linear models which are traditionally used to study all-cause mortality, complex machine learning models can capture non-linear interrelations and provide opportunities to identify unexplored risk factors. Explainable artificial intelligence can improve prediction accuracy over linear models and reveal great insights into outcomes like mortality. This paper comprehensively analyzes all-cause mortality by explaining complex machine learning models. Methods We propose the IMPACT framework that uses XAI technique to explain a state-of-the-art tree ensemble mortality prediction model. We apply IMPACT to understand all-cause mortality for 1-, 3-, 5-, and 10-year follow-up times within the NHANES dataset, which contains 47,261 samples and 151 features. Results We show that IMPACT models achieve higher accuracy than linear models and neural networks. Using IMPACT, we identify several overlooked risk factors and interaction effects. Furthermore, we identify relationships between laboratory features and mortality that may suggest adjusting established reference intervals. Finally, we develop highly accurate, efficient and interpretable mortality risk scores that can be used by medical professionals and individuals without medical expertise. We ensure generalizability by performing temporal validation of the mortality risk scores and external validation of important findings with the UK Biobank dataset. Conclusions IMPACT’s unique strength is the explainable prediction, which provides insights into the complex, non-linear relationships between mortality and features, while maintaining high accuracy. Our explainable risk scores could help individuals improve self-awareness of their health status and help clinicians identify patients with high risk. IMPACT takes a consequential step towards bringing contemporary developments in XAI to epidemiology. Qui et al. present a new approach, IMPACT, that uses explainable artificial intelligence to analyze all-cause mortality. IMPACT provides insights into the individualized mortality risk scores, while maintaining high model accuracy and the expressive power to capture complex, non-linear relationships between mortality and individuals’ features.

Dataset Information

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach.

Publications

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach.

Similar Datasets

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