International Tables for Crystallography
| Data mining. I. Machine learning in crystallography International Tables for Crystallography (2022). Vol. C [ doi:10.1107/S1574870721008235 ] Abstract The application of data-mining and machine-learning techniques in crystallography is discussed and insights are presented into the development of force fields for molecular modelling. The mathematical concepts behind the latest developments in data mining in crystallography are highlighted. The importance of anomaly detection and precise analysis of outliers in the cleansing of structural information in databases, and validation of data-mining models, is also considered. |
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About International Tables for Crystallography
International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.