Table 2. Simulation-based benchmark results over 10 independent runs for the different datasets. We show the amount of molecules the model is allowed to pick at each synthesis epoch, the experimental order of the compound with the highest affinity in the series, the average synthesis epoch our model found said molecule, the total necessary sampled ligands the proposed model has chosen before the target compound, and the sampling advantages over the experimental and random orders.

Target	Set	# ligands	Chosen per synthesis epoch	Experimental order	Found at synthesis epoch	Total sampled ligands	Advantage over experimental choice	Advantage over random choice
PDE2	1	900	10	766	12.2	132	634	318
PDE2	2	303	10	61	1	20	41	131.5
PDE2	3	278	10	253	5.9	69	184	70
ROS1	—	165	10	73	3.1	41	32	41.5
BACE	—	229	10	190	20.8	218	–28	–103.5