Additionally, representation learning methods resulted in similar scores compared to descriptor-based methods (see supplementary Table ). Based on the same consideration to diversify models for consensus, we included these representation methods in the consensus model b. However, since we did not analyze the results of individual models nor their QWK scores during the challenge, we did not notice that DimeNetPP and GraphSAGE models predicted exactly the same values for all compounds from the both test sets (see Supplementary Table ). Therefore exclusion of these models did not influence prediction results.