Machine learning to predict gold nanostar optical properties.

Gold nanostars (AuNS) are nanoparticles with spiky structures and morphology-dependent optical features. These include strong extinction coefficients in the visible and near-infrared regions of the spectrum, which are commonly exploited for biomedical imaging and therapy. AuNS can be obtained via seedless protocols with Good's buffers, which are beneficial because of their simplicity and the use of biocompatible reagents. However, AuNS growth and optical properties are affected by various experimental factors during their seedless synthesis, which affects their performance in diagnosis and therapy. In this study, we develop a workflow based on machine learning models to predict AuNS optical properties. This approach includes data collection, feature selection, data generation, and model selection, resulting in predictions of the first and second localized surface plasmon resonance positions within 9 and 15% of their true values (root-mean-squared percentage error), respectively. Our results highlight the benefits of using machine learning models to infer the optical properties of AuNS from their synthesis conditions, potentially improving nanoparticle design and production for better disease diagnosis and therapy.