The implementation of high-throughput methods for fuelling the design of effective nanocarriers for RNA delivery remains challenging. Traditional experimental screening is resource-intensive, while purely computational approaches face limitations, such as data scarcity for machine learning models and the high computational cost of molecular dynamics simulations. This work introduces a high-throughput virtual screening platform, ″Bits2Bonds,″ integrating coarse-grained molecular dynamics simulations with machine learning-driven optimization to design novel poly(
