Several open-source benchmarking suites for the de novo design of small molecules have been developed in recent years. Most * In contrast with trust regions in Bayesian optimisation, which dynamically adjust the search space to balance exploration and exploitation , niches in GB-BI serve as fixed subspaces that promote diversity in solution discovery. While trust regions focus on high-performing candidates, niches ensure that solutions are distributed across feature space, preserving a range of high-quality yet diverse results.