Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

Table 1 Progress of mechanism models in solubility prediction

Parameters	Methods	References
Solubility	Hildebrand and Hansen solubility parameters	[8]
Solubility	Fitted equations, such as GSE	[24, 25]
Solubility	COSMO-RS	[19,20,21,22]
Solubility	First-principles prediction	[13, 14]
Entropy of mixing	Flory–Huggins model	[9, 10]
Activity coefficient	NRTL, UNIQUAC, UNIFAC	[16,17,18]
Dynamic evolution	MD	[23]

ISSN: 1758-2946