Toward Predictive Chemical Deformulation Enabled by Deep Generative Neural Networks

The design of chemical formulations is a challenging, high-dimensional problem. In typical formulations, tens of thousands of ingredients are available for use, yet only a tiny fraction end up in a given formulation. Deformulation, the problem of reverse engineering the precise amounts of each ingredient starting from just a list of ingredients, is similarly challenging but is a key capability for staying up-to-date with industry competitors....