In this work, we have applied Uni-Mol, an advanced MRL algorithm, combined with accurately benchmarked QM calculations to perform HTVS over millions of Ir(III) complex emitters. The whole screening process consists of three automatized workflows, (i) the generation of tremendous candidates with Ir atom and a random combination of 278 reported ligands, (ii) the generation of 3D inputs and labels for Uni-Mol, which is accomplished via