SynthonBench: Benchmarking Sample-Efficient Optimization in Combinatorial Chemical Spaces

Synthesis-on-demand libraries expose vast chemical spaces through reaction templates and compatible synthons, so the key question is which candidates to evaluate under a small oracle budget. SynthonBench introduces reaction-native, budgeted search tasks where optimizers propose valid reaction/synthon tuples and are scored with top-k recall, enrichment, regret, and Pareto metrics. Accepted to the…