Machine learning of spectra-property relationship for imperfect and small chemistry data

Machine learning (ML) is causing profound changes to chemical research through its powerful statistical and mathematical methodological capabilities. However, the nature of chemistry experiments often sets very high hurdles to collect high-quality data that are deficiency free, contradicting the nee...

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Veröffentlicht in:	Proceedings of the National Academy of Sciences - PNAS 2023-05, Vol.120 (20), p.e2220789120-e2220789120
Hauptverfasser:	Chong, Yuanyuan, Huo, Yaoyuan, Jiang, Shuang, Wang, Xijun, Zhang, Baichen, Liu, Tianfu, Chen, Xin, Han, TianTian, Smith, Pieter Ernst Scholtz, Wang, Song, Jiang, Jun
Format:	Artikel
Sprache:	eng
Schlagworte:	Big Data Charge transfer Chemical research Energy charge Infrared spectra Learning algorithms Machine learning Mathematical analysis Mathematical models Physical Sciences Prediction models Raman spectra Raman spectroscopy Robustness (mathematics) Statistical analysis
Online-Zugang:	Volltext
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