DNA-Stabilized Silver Nanocluster Design via Regularized Variational Autoencoders

DNA-stabilized silver nanoclusters (AgN-DNAs) are a class of nanomaterials comprised of 10-30 silver atoms held together by short synthetic DNA template strands. AgN-DNAs are promising biosensors and fluorophores due to their small sizes, natural compatibility with DNA, and bright fluorescence---the property of absorbing light and re-emitting light of a different color. The sequence of the DNA template acts as a "genome" for AgN-DNAs, tuning the size of the encapsulated silver nanocluster, and thus its fluorescence color. However, current understanding of the AgN-DNA genome is still limited. Only a minority of DNA sequences produce highly fluorescent AgN-DNAs, and the bulky DNA strands and complex DNA-silver interactions make it challenging to use first principles chemical calculations to understand and design AgN-DNAs. Thus, a major challenge for researchers studying these nanomaterials is to develop methods to employ observational data about studied AgN-DNAs to design new nanoclusters for targeted applications.