• Dental adhesive formulations can be optimized rapidly by leveraging machine learning and Bayesian optimization. • Leveraging experimental data from previous experiments can help reduce the design space and incorporate domain knowledge into the optimization cycle. • A machine learning approach for optimizing dental materials properties adds a versatile component that can be adapted to discover a multitude of dental materials quickly and efficiently. • Our approach leads to enhanced performance and reduced development times, resulting in more cost-effective and innovative solutions in dental healthcare.