Mixtures

Perfumes, shampoos, foods and fuels are all mixtures, yet most machine learning in chemistry still studies one molecule at a time. Mixtures decide how drugs dissolve, how fuels ignite and how electrolytes move ions. The space of possible blends explodes with each added component, so exhaustive experiments are out of reach. We study how to represent mixtures well: which symmetries to build in, whether one representation can serve many tasks, and when physics helps.