Training data. The pre-training library was obtained from a dataset of 3,383,942 commercially available synthetic compounds, assembled from four providers: Asinex ( -Elite, Fragments, Gold and Platinum collections), ChemBridge screening compound collection (), Enamine advanced and HTS collections (), and Specs screening compounds (). The library was filtered using the designed reaction SMARTS, leading to a set of 656,689 molecules retained for model pre-training. Finetuning was performed by utilizing a set of 41 LXRα agonists (Supporting Table ) collected from ChEMBL26 40 (target ID = CHEMBL2808). ChEMBL compounds were included when there were cellular data demonstrating LXRα agonism with an EC50 value below 500 nM.