Constant size descriptors for accurate machine learning models of molecular properties

The Journal of chemical physics, Volume 148, Issue 24, 2018, Pages 241718

Cited by: 5|Views34


Two different classes of molecular representations for use in machine learning of thermodynamic and electronic properties are studied. The representations are evaluated by monitoring the performance of linear and kernel ridge regression models on well-studied data sets of small organic molecules. One class of representations studied here ...More



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