TuNa-AI: a hybrid kernel machine to design tunable nanoparticles for drug delivery

Artificial intelligence (AI) stands to accelerate the development of nanoparticles for drug delivery, but current methodologies either focus on the identification of materials or adjusting of relative ratios of multi-component systems. Here, we developed a bespoke hybrid kernel machine integrating molecular learning and relative composition inference to engineer nanoparticles with new components and tunable composition. Our approach identified nanoformulations that encapsulate previously inaccessible drugs and can also guide excipient reduction.