Hybrid machine learning methods of training and using models to predict formulation properties

Abstract

Methods include training a machine learning module to predict one or more target product properties for a prospective chemical formulation, including (a) constructing or updating a training data set from one or more variable parameters; (b) performing feature selection on the training data set; (c) building one or more machine learning models using one or more model architectures; (d) validating the one or more machine learning models; (e) selecting at least one of the one or more machine learning models and generating prediction intervals; (g) interpreting the one or more machine learning models; and (h) determining if the one or more target product properties calculated are acceptable and deploying one or more trained machine learning models, or optimizing the one or more machine learning models by repeating steps (b) to (g). Methods also include application of trained machine learning modules to predict formulation properties from prospective data.