Introducing a funnel of increasingly expensive and accurate measurements is a common feature in molecular design. In drug discovery, this is exemplified by high-throughput screening (HTS) and follow up assays, while in quantum mechanics (QM) there are different levels of theory. In all cases, practitioners are most interested in results from the most accurate level, both in transductive and inductive settings. High-throughput screening is one of the core methods for identifying starting points in drug development and it is responsible for approximately one third of newly discovered drug candidates . During HTS, the activity of millions of compounds against a target is evaluated using a multi-stage/tier approach, generating large data collections with different levels of fidelity . The first stage corresponds to primary screening and consists of low-fidelity measurements for up to two million diverse compounds . Primary screening traditionally acts only as a filter for identifying the most likely candidates for the more expensive and precise second stage, a confirmatory screening. The confirmatory step typically provides high-fidelity measurements for no more than 10, 000 carefully-selected compounds, acting as another filter prior to lead optimisation. The confirmatory screening is typically done sequentially via multiple batches, whereas the primary screening is performed only once and it is impractical to run additional experiments at this scale as subsequent designs are typically synthesised in small batches. Another example where the funnel approach is relevant is the prediction of molecular properties by computational chemistry, typically with quantum mechanics simulations. In these cases, the accuracy of the simulations is tuned by using different levels of theory with different computational costs. Currently, QM simulations at the scale of millions of molecular geometries are possible at the density-functional levels of theory (DFT) or less accurate semi-empirical methods , and through approximations of the gold standard CCSD(T) method . Due to extreme computational costs, the use of accurate methods such as G4MP2, CCSD(T), or CCSDT is only feasible for a few thousand molecular conformations with typically less than a dozen atoms .