Small Molecules

Small molecules are the workhorses of chemistry: drugs, dyes, fragrances, pesticides and the building blocks of materials. Estimates put the number of drug-like molecules around 10⁶⁰, far more than anyone could make or test. We build models that learn useful representations of molecules, including their quantum and stereoelectronic character, and use them to search this space with intent. The goal is to propose molecules worth making and to explain why the model chose them.