machine learning

https://doi.org/10.1351/goldbook.11470

A computer algorithm that generates empirical models, such as a model of biological potency as a function of the properties of the molecules, that is derived from the analysis of a training set for which all the necessary data are available.

Examples: Artificial neural networks, recursive partitioning, support vector machines, and clustering.
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 250 [Terms] [Paper]
Citation: 'machine learning' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11470 RIS BibTex EndNote
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