Last, the COSMO-RS and MM/PBSA models from the SAMPL9 challenge show moderate performance on the EXT-SAMPL9 dataset but perform better on the EXT-Zamora dataset. Despite their performance, they are outperformed by the D-MPNNs with multi-fidelity learning. It is important to note that the SAMPL9 challenge reports different r 2 values, which are not coefficients of determination R 2 ; therefore, the R 2 values here have been recalculated for consistency.